Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)6, Mo(CO) 6 and W(CO)6

Andreas W. Ehlers; Gernot Frenking

doi:10.1039/C39930001709

Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)₆, Mo(CO) ₆ and W(CO)₆

Andreas W. Ehlers, Gernot Frenking

University of Marburg

科研成果: 期刊稿件 › 文章 › 同行评审

47 引用（Scopus）

摘要

Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)₆ and W(CO)₆.

源语言	英语
页（从-至）	1709-1711
页数	3
期刊	Chemical Communications
期	22
DOI	https://doi.org/10.1039/C39930001709
出版状态	已出版 - 1993
已对外发布	是

访问文件

10.1039/C39930001709

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{f9a98c1a6b21422f9dc075af4dd94d7f,

title = "Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)6, Mo(CO) 6 and W(CO)6",

abstract = "Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)6 and W(CO)6.",

author = "Ehlers, {Andreas W.} and Gernot Frenking",

year = "1993",

doi = "10.1039/C39930001709",

language = "英语",

pages = "1709--1711",

journal = "Chemical Communications",

issn = "0022-4936",

publisher = "Royal Society of Chemistry",

number = "22",

}

TY - JOUR

T1 - Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)6, Mo(CO) 6 and W(CO)6

AU - Ehlers, Andreas W.

AU - Frenking, Gernot

PY - 1993

Y1 - 1993

N2 - Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)6 and W(CO)6.

AB - Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)6 and W(CO)6.

UR - http://www.scopus.com/inward/record.url?scp=37049070131&partnerID=8YFLogxK

U2 - 10.1039/C39930001709

DO - 10.1039/C39930001709

M3 - 文章

AN - SCOPUS:37049070131

SN - 0022-4936

SP - 1709

EP - 1711

JO - Chemical Communications

JF - Chemical Communications

IS - 22

ER -

Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)6, Mo(CO) 6 and W(CO)6

摘要

访问文件

其它文件与链接

指纹

引用此

Theoretical studies of the M-CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)₆, Mo(CO) ₆ and W(CO)₆