Vibrational spectra and quantum chemical calculations of some polyfluoroethers

被引：17

作者：

Radice, S

Causa, M

Marchionni, G

机构：

[1] Ausimont Res & Dev Ctr, I-20021 Bollate, MI, Italy

[2] Univ Turin, Dept Inorgan Phys & Mat Chem, I-10125 Turin, Italy

来源：

JOURNAL OF FLUORINE CHEMISTRY | 1998年 / 88卷 / 02期

关键词：

polyfluoroethers; vibrational spectroscopy; quantum chemical calculations; DFT; conformational properties;

D O I：

10.1016/S0022-1139(98)00111-0

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Vibrational spectroscopy and Density Functional Theory (DFT) quantum chemical calculations, have been used to investigate structure and chemical properties of some fluorinated ethers. A good agreement between experimental and theoretical results has been obtained. Interesting conformational behaviour has been observed and interpreted for C-H bonds in difluoromethyl end groups. These effects help in understanding the chemical behaviour of these compounds, since C-H equilibrium bond length and bond dissociation energy (BDE) can be correlated with vibrational properties. (C) 1998 Elsevier Science S.A. All rights reserved.

引用

页码：127 / 137

页数：11

共 50 条

[21] Charge transfer in systems of conjugated bonds in cyanobiphenyl molecules: Quantum-chemical calculations of the structure and vibrational spectra
A. N. Isaev
P. P. Shorygin
Russian Journal of Physical Chemistry A, 2009, 83 : 430 - 435
[22] The Quantum Chemical Calculations of Some Thiazole Derivatives
Saracoglu, Murat
Kandemirli, Fatma
Amin, Mohammed A.
Vurdu, Can Dogan
Cavus, Muhammet Serdar
Sayiner, Gokhan
PROCEEDINGS OF THE 3RD INTERNATIONAL CONFERENCE ON COMPUTATION FOR SCIENCE AND TECHNOLOGY, 2015, 5 : 149 - 154
[23] QUANTUM CHEMICAL CALCULATIONS FOR SOME TOLUENE DERIVATIVES
BROCLAWIK, E
WITKO, M
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1988, 43 (8-9): : 823 - 824
[24] Studies on vibrational, NMR spectra and quantum chemical calculations of N-Succinopyridine: An organic nonlinear optical material
Kannan, V.
Thirupugalmani, K.
Brahadeeswaran, S.
JOURNAL OF MOLECULAR STRUCTURE, 2013, 1049 : 268 - 279
[25] MODEL CALCULATIONS ON VIBRATIONAL-SPECTRA OF PHENYLSILANES AND SOME RELATED COMPOUNDS
HOFLER, F
MONATSHEFTE FUR CHEMIE, 1976, 107 (03): : 705 - 719
[26] Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra
Padrao, Sara
Fiuza, Sonia M.
Amado, Ana M.
Amorim da Costa, Antonio M.
Batista de Carvalho, Luis A. E.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2011, 24 (02) : 110 - 121
[27] Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz
Mishra, Soni
Chaturvedi, Deepika
Srivastava, Anubha
Tandon, Poonam
Ayala, A. P.
Siesler, H. W.
VIBRATIONAL SPECTROSCOPY, 2010, 53 (01) : 112 - 116
[28] Sulfur tetrafluoride methylimide, CH3N=SF4: Vibrational spectra and quantum chemical calculations
Iriarte, Ana G.
Cutin, Edgardo H.
Alvarez, Rosa M. S.
Mews, Ruediger
Oberhammer, Heinz
JOURNAL OF MOLECULAR STRUCTURE, 2009, 919 (1-3) : 343 - 347
[29] NONEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS OF THE VIBRATIONAL-SPECTRA OF SURFACE METHOXYL GROUPS ON ALUMINUM AND SILICON-OXIDES
ABLAEVA, MA
ZHIDOMIROV, GM
BURGINA, EB
BALTAKHINOV, VP
PELMENSHCHIKOV, AG
PAUKSHTIS, EA
MALYSHEVA, LV
JOURNAL OF STRUCTURAL CHEMISTRY, 1992, 33 (05) : 660 - 665
[30] Molecular structure and vibrational spectra of 1,3-bis(4-piperidyl)propane by quantum chemical calculations
Erdogdu, Yusuf
Guellueoglu, M. Tahir
Yurdakul, Senay
JOURNAL OF MOLECULAR STRUCTURE, 2008, 889 (1-3) : 361 - 370

← 1 2 3 4 5 →