Find Research outputs

1986

Mindo/3 and mndo calculations of closed‐ and open‐shell cations containing C, H, N, and O

Halim, H., Heinrich, N., Koch, W., Schmidt, J. & Frenking, G., Apr 1986, In: Journal of Computational Chemistry. 7, 2, p. 93-104 12 p.

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

On the use of koopmans' theorem to estimate negative electron affinities

Heinrich, N., Koch, W. & Frenking, G., 7 Feb 1986, In: Chemical Physics Letters. 124, 1, p. 20-25 6 p.

Research output: Contribution to journal › Article › peer-review

99 Scopus citations

Structure activity studies of a series of 4-(m-OH phenyl) piperidines.

Loew, G., Lawson, J., Toll, L., Uyeno, E., Frenking, G. & Polgar, W., 1986, In: NIDA research monograph. 75, p. 49-52 4 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Structures, Stabilities, and Bonding in CBe₂, C₂Be, and C₂Be₂

Koch, W., Frenking, G., Gauss, J., Cremer, D., Sawaryn, A. & Schleyei, P. V. R., 1 Sep 1986, In: Journal of the American Chemical Society. 108, 19, p. 5732-5737 6 p.

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Structures and Energies of Singlet Silacyclopropenylidene and 14 Higher Lying C₂SiH₂Isomers

Frenking, G., Remington, R. B. & Schaefer, H. F., 1986, In: Journal of the American Chemical Society. 108, 9, p. 2169-2173 5 p.

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

Substituent Effects on Neutral and Ionized C=C and C=O Double Bonds and their Implications for the Stability Order of Keto/Enol Tautomers

Heinrich, N., Koch, W., Schwarz, H. & Frenking, G., 1986, In: Journal of the American Chemical Society. 108, 4, p. 593-600 8 p.

Research output: Contribution to journal › Article › peer-review

96 Scopus citations

Theoretical Investigations on Fluorine‐Substituted Ethylene Dications C₂H_nF_4‐n²⁺(n = 0–4)

Frenking, G., Koch, W. & Schwarz, H., Aug 1986, In: Journal of Computational Chemistry. 7, 4, p. 406-416 11 p.

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Theoretical predictions of metastable ions with short carbon-helium bonds

Koch, W. & Frenking, G., 10 Dec 1986, In: International Journal of Mass Spectrometry and Ion Processes. 74, 1, p. 133-136 4 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Theoretical structure-activity studies of methyl-substituted 4-(m-OH phenyl) piperidines.

Frenking, G., Loew, G. H. & Lawson, J., 1986, In: NIDA research monograph. 75, p. 53-56 4 p.

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

1987

ALKALI REACTIVITY OF GLASS AGGREGATE.

Tang, M. S., Xu, Z. Z. & Han, S. F., Apr 1987, In: Durability of building materials. 4, 4, p. 377-385 9 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Analgesics 4. Studies on the effects of the introduction of methyl at C-17 of N-cyclopropylmethyl-normorphine: synthesis, receptor binding, in vivo activity, conformation energies.

Lawson, J. A., Toll, L., Loew, G. H., Frenking, G., DeGraw, J. I., Uyeno, E. T., Polgar, W., Camerman, N., Camerman, A. & Adhikesavalu, D., 1987, In: NIDA research monograph. 76, p. 309-315 7 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Helium Chemistry: Theoretical Predictions and Experimental Challenge

Koch, W., Frenking, G., Gauss, J., Cremer, D. & Collins, J. R., 1 Sep 1987, In: Journal of the American Chemical Society. 109, 20, p. 5917-5934 18 p.

Research output: Contribution to journal › Article › peer-review

217 Scopus citations

Theoretical investigation of the structures and electron affinities of NCO and NCS isomers, CH₂NCH₂, and CH₂N

Koch, W. & Frenking, G., 1987, In: Journal of Physical Chemistry. 91, 1, p. 49-53 5 p.

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Theoretical investigations of small multiply charged cations. II. CNe ⁿ⁺ (1≤n≤4)

Koch, W. & Frenking, G., 1987, In: Journal of Chemical Physics. 86, 10, p. 5617-5624 8 p.

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Theoretical investigations of the low-lying electronic states of the HeC²⁺ dication

Koch, W., Frenking, G. & Luke, B. T., 21 Aug 1987, In: Chemical Physics Letters. 139, 2, p. 149-154 6 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

The singlet-triplet splitting of the low-lying electronic states of H₂O²⁺ and a comparison with isoelectronic CH₂ and CH₂²⁺

Frenking, G. & Koch, W., 7 Aug 1987, In: Chemical Physics Letters. 138, 6, p. 503-508 6 p.

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

1988

A possible explanation why doubly charged NeN²⁺, but no NeC²⁺ and NeO²⁺ were observed in charge-stripping mass spectrometry

Frenking, G. & Koch, W., 2 Mar 1988, In: International Journal of Mass Spectrometry and Ion Processes. 82, 3, p. 335-338 4 p.

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Diastereocontrol via lewis acid-promoted ene reaction with glyoxylates and its application to stereocontrolled synthesis of a 22R-hydroxy-23-carboxylate steroid side chain

Mikami, K., Loh, T. P. & Nakai, T., 1988, In: Tetrahedron Letters. 29, 48, p. 6305-6308 4 p.

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Effects of addition of a 2-methyl group to ethyl nipecotates (²-meperidines) on receptor affinities and opiate agonist/antagonist activities

Lawson, J. A., Cheng, A., DeGraw, J., Frenking, G., Uyeno, E., Toll, L. & Loew, G. H., 1 Oct 1988, In: Journal of Medicinal Chemistry. 31, 10, p. 2015-2021 7 p.

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Ene approach for concurrent control over the chiral centres at C-20 and C-22 of steroid side chains: A highly stereocontrolled synthesis of (20S,22R)-(erythro-)22-hydroxy-23,24-acetylenic steroid side chains

Mikami, K., Loh, T. P. & Nakai, T., 1988, In: Chemical Communications. 21, p. 1430-1431 2 p.

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Fixation of nitrogen and carbon monoxide by beryllium oxide: Theoretical investigation of the structures and stabilities of NNBeO, OCBeO, and COBeO

Frenking, G., Koch, W. & Collins, J. R., 1988, In: Chemical Communications. 17, p. 1147-1148 2 p.

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogues NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation

Frenking, G., Koch, W., Gauss, J. & Cremer, D., Nov 1988, In: Journal of the American Chemical Society. 110, 24, p. 8007-8016 10 p.

Research output: Contribution to journal › Article › peer-review

157 Scopus citations

Structure-activity studies of morphine fragments. I. 4-Alkyl-4-(m-hydroxy-phenyl)-piperidines

Loew, G. H., Lawson, J. A., Uyeno, E. T., Toll, L., Frenking, G., Polgar, W., Ma, L. Y. Y., Camerman, N. & Camerman, A., 1988, In: Molecular Pharmacology. 34, 3, p. 363-376 14 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Structure activity studies of two classes of beta-amino-amides: The search for kappa-selective opioids

Loew, G., Lawson, J., Toll, L., Frenking, G., Berzetei-Gurske, I. & Polgar, W., 1988, NIDA Research Monograph Series. 90 ed. p. 144-151 8 p.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

29 Scopus citations

1989

Effect of Structural Modifications in the C7-C11 Region of the Retinoid Skeleton on Biological Activity in a Series of Aromatic Retinoids

Dawson, M. I., Hobbs, P. D., Derdzinski, K. A., Chac, W. R., Frenking, G., Loew, G. H., Jetter, A. M., Napoli, J. L., Williams, J. B., Sani, B. P., Wille, J. J. & Schiff, L. J., 1 Jul 1989, In: Journal of Medicinal Chemistry. 32, 7, p. 1504-1517 14 p.

Research output: Contribution to journal › Article › peer-review

57 Scopus citations

Helium bonding in singly and doubly charged first-row diatomic cations HeXⁿ⁺ (X = Li-Ne; n= 1, 2)

Frenking, G., Koch, W., Cremer, D., Gauss, J. & Liebman, J. F., 1989, In: Journal of Physical Chemistry. 93, 9, p. 3397-3410 14 p.

Research output: Contribution to journal › Article › peer-review

106 Scopus citations

Neon and argon bonding in first-row cations NeX⁺ and ArX⁺ (X = Li-Ne)

Frenking, G., Koch, W., Cremer, D., Gauss, J. & Liebman, J. F., 1989, In: Journal of Physical Chemistry. 93, 9, p. 3410-3418 9 p.

Research output: Contribution to journal › Article › peer-review

75 Scopus citations

Opiate receptor heterogeneity: relative ligand affinities and molecular determinants of high affinity binding at different opiate receptors.

Loew, G., Toll, L., Lawson, J., Frenking, G. & Polgar, W., 1989, In: Progress in clinical and biological research. 289, p. 411-432 22 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Solid-state stereochemistry of nefopam hydrochloride, a benzoxazocine analgesic drug

Glaser, R., Frenking, G., Loew, G. H., Donnell, D., Cohen, S. & Agranat, I., 1989, In: Journal of the Chemical Society, Perkin Transactions 2. 2, p. 113-122 10 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

The ArF⁺ Cation. Is It Stable Enough To Be Isolated in a Salt?

Frenking, G., koch, W., Deakyne, C. A., Liebman, J. F. & Bartlett, N., Jan 1989, In: Journal of the American Chemical Society. 111, 1, p. 31-33 3 p.

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Theory and experiment in accord: the vinylidene radical cation

Frenking, G., 1 Dec 1989, In: International Journal of Mass Spectrometry and Ion Processes. 95, 1, p. 109-118 10 p.

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

1990

A comparative study of isoelectronic and isogyric reactions: Molecular orbital calculations of diatomic hydrides and halides

Deakyne, C. A., Liebman, J. F., Frenking, G. & Koch, W., 1990, In: Journal of Physical Chemistry. 94, 6, p. 2306-2312 7 p.

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Acyclic stereocontrol based on chelation-controlled ene reaction with chiral α- and β-alkoxyaldehydes

Mikami, K., Loh, T. P. & Nakai, T., 1990, In: Tetrahedron Asymmetry. 1, 1, p. 13-16 4 p.

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Aminoaldehyde-ene reaction: Stereoselective route to β-amino alcohols

Koichi, M., Masami, K., Teck-Peng, L., Masahiro, T. & Takeshi, N., 1990, In: Tetrahedron Letters. 31, 27, p. 3909-3912 4 p.

Research output: Contribution to journal › Article › peer-review

50 Scopus citations

Anomalous threo-diastereoselectivity in allylic silane- or stannane-aldehyde condensation reactions: New interpretation of the antiperiplanar vs. synclinal problem on the transition-state conformations

Mikami, K., Kawamoto, K., Loh, T. P. & Nakai, T., 1990, In: Chemical Communications. 17, p. 1161-1163 3 p.

Research output: Contribution to journal › Article › peer-review

47 Scopus citations

Carbonyl-Ene Reaction with Vinylsilanes: Silicon as a Controlling Element for Regio-and Stereochemistry

Mikami, K., Loh, T. P. & Nakai, T., Jan 1990, In: Journal of the American Chemical Society. 112, 18, p. 6737-6738 2 p.

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Evidence That the Cl₂F⁺ Cation Has an Asymmetric Bent (C_S) Cl-Cl-F⁺ Structure

Frenking, G. & Koch, W., 1990, In: Inorganic Chemistry. 29, 22, p. 4513-4517 5 p.

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Light Noble Gas Chemistry: Structures, Stabilities, and Bonding of Helium, Neon and Argon Compounds

Frenking, G., Koch, W., Reichel, F. & Cremer, D., 1990, In: Journal of the American Chemical Society. 112, 11, p. 4240-4256 17 p.

Research output: Contribution to journal › Article › peer-review

102 Scopus citations

Spectrophotometric determination of iron (II) using a highly sensitive chromogenic reaction of 4-(2-benzothiazolylazo)pyrocatechol

Wang, Z. P., Yao, C. & Cheng, K. L., Jul 1990, In: Microchimica Acta. 102, 4-6, p. 311-318 8 p.

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Stereoselective synthesis of alcohols, XXXIV. Towards an understanding of cram/anti‐cram selectivity on addition of crotylboronates to α‐methylbutyraldehyde

Hoffmann, R. W., Brinkmann, H. & Frenking, G., 1990, In: Chemische Berichte. 123, 12, p. 2387-2394 8 p.

Research output: Contribution to journal › Article › peer-review

33 Scopus citations

The low-lying electronic states of protonated C₂, CCH ⁺

Koch, W. & Frenking, G., 1990, In: Journal of Chemical Physics. 93, 11, p. 8021-8028 8 p.

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Theoretical investigations of small multiply charged cations. III. NeN ²⁺

Koch, W., Liu, B. & Frenking, G., 1990, In: Journal of Chemical Physics. 92, 4, p. 2464-2468 5 p.

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

The Structure of Cyclic C₆S₆ and C₆O₆

Frenking, G., Dec 1990, In: Angewandte Chemie - International Edition. 29, 12, p. 1410-1412 3 p.

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

1991

[(C₂H₅O)₂P(O)CHPhLi·N(CH₂CH₂)₃N]∞: Solid‐State Structure, Aggregation in THF Solution, and Model Calculations on the Structure of a Wadsworth‐Horner‐Emmons Reagent

Zarges, W., Marsch, M., Harms, K., Haller, F., Frenking, G. & Boche, G., Apr 1991, In: Chemische Berichte. 124, 4, p. 861-866 6 p.

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Acyclic stereocontrol based on nonchelation-controlled ene reactions with α-haloaldehydes

Mikami, K., Loh, T. P. & Nakai, T., 1991, In: Chemical Communications. 2, p. 77-78 2 p.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Alkali-activated slag cement based radioactive waste forms

Xuequan, W., Sheng, Y., Xiaodong, S., Mingshu, T. & Liji, Y., Jan 1991, In: Cement and Concrete Research. 21, 1, p. 16-20 5 p.

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

First Application of Attractive Intramolecular Interactions to the Design of Chiral Catalysts for Highly Enantioselective Diels-Alder Reactions

Corey, E. J. & Loh, T. P., 1 Nov 1991, In: Journal of the American Chemical Society. 113, 23, p. 8966-8967 2 p.

Research output: Contribution to journal › Article › peer-review

285 Scopus citations

Measurement and correlation of high pressure vapor liquid equilibrium data for two binary systems containing freon-22

Xu, N., Yao, J., Wang, Y. & Shi, J., Jun 1991, In: Gao Xiao Hua Xue Gong Cheng Xue Bao/Journal of Chemical Engineering of Chinese Universities. 5, 2, p. 146-151 6 p.

Research output: Contribution to journal › Article › peer-review

Mechanical fatigue of structural ceramics

Glandus, J. C. & Tai, Q., Sep 1991, In: Journal of Materials Science. 26, 17, p. 4667-4677 11 p.

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate CIC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete

Jonas, V. & Frenking, G., 15 Feb 1991, In: Chemical Physics Letters. 177, 2, p. 175-183 9 p.

Research output: Contribution to journal › Article › peer-review

66 Scopus citations

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