Ab initio Calculations of the Geometry, Electronic Structure, and Vibrational Spectrum of (Acetoxymethyl)triflouorosilane

被引：0

作者：

I. M. Lazarev

G. V. Ratovskii

E. I. Brodskaya

N. F. Lazareva

机构：

[1] Russian Academy of Sciences,Favorskii Irkutsk Institute of Chemistry, Siberian Division

来源：

Russian Journal of General Chemistry | 2003年 / 73卷

关键词：

Oxygen; Carbonyl; Oxygen Atom; Calculation Result; Experimental Spectrum;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The geometries and electronic structures of various conformers of (acetoxymetyl)trifluorosilane, CH3C(O)OCH2SiF3, and also the frequencies and intensities of its vibration bands were studied by ab initio [RHF(6-31G*)] calculations. According to the experimental spectra and calculation results, the most stable is the conformation in which the donor-acceptor interaction = O→Si is realized. Analysis of the geometry, atomic charges, and molecular orbital energies shows that this donor-acceptor bond is mainly due to interaction of the lone electron pairs of the carbonyl oxygen atom with the vacant Σδ* orbitals of the C-Si-Fa moiety.

引用

页码：1065 / 1071

页数：6

共 50 条

[1] Ab initio calculations of the geometry, electronic structure, and vibrational spectrum of (acetoxymethyl)triflouorosilane
Lazarev, IM
Ratovskii, GV
Brodskaya, EI
Lazareva, NF
RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2003, 73 (07) : 1065 - 1071
[2] Ab initio calculations of the geometry and electronic structure of hydrogenated As/Ge(100)
Mankefors, S
Nilsson, PO
Kanski, J
PHYSICAL REVIEW B, 1999, 60 (03): : 1933 - 1938
[3] Ab initio calculations and vibrational structure of sulfanilamide
Topacli, C
Topacli, A
JOURNAL OF MOLECULAR STRUCTURE, 2003, 644 (1-3) : 145 - 150
[4] Ab initio calculations of the vibrational and electronic spectra of diketopiperazine
Hirst, JD
Persson, BJ
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (38): : 7519 - 7524
[5] Ab initio calculations of the geometry and electronic structure of point defects in ferroelectrics with a perovskite structure
O. E. Kvyatkovskiĭ
Physics of the Solid State, 2009, 51 : 982 - 990
[6] Ab Initio Calculations of the Geometry and Electronic Structure of Point Defects in Ferroelectrics with a Perovskite Structure
Kvyatkovskii, O. E.
PHYSICS OF THE SOLID STATE, 2009, 51 (05) : 982 - 990
[7] Ab initio calculations of the electronic structure of glucocorticoids
Kubli-Garfias, C
Vázquez-Ramírez, R
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 454 (2-3): : 267 - 275
[8] Vibrational spectrum and ab initio calculations of m-xylene
Zhang, S
Tang, BF
Wang, YM
Zhang, B
CHEMICAL PHYSICS LETTERS, 2004, 397 (4-6) : 495 - 499
[9] Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate
Cabral, BJC
Costa, ML
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 469 : 55 - 61
[10] The vibrational spectrum of acenaphthylene: linear dichroism and ab initio model calculations
Radziszewski, JG
Abildgaard, J
Thulstrup, EW
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (12) : 2095 - 2107

← 1 2 3 4 5 →