NDLI: Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy

Content Provider	Springer Nature Link
Author	Khristenko, L. V. Senyavin, V. M. Lokshin, B. V. Vilkova, A. L. Shishkov, I. F.
Copyright Year	2013
Abstract	The IR spectra of o- and m-F-C$_{6}$H$_{4}$OCF$_{3}$ in the gas, liquid, and solid (glass and crystal) phases were analyzed along with the Raman spectra of these compounds in the liquid and solid (glass and crystal) phases. This investigation includes both experimental and theoretical studies of the spectra. Vibrational frequencies and normal modes for all possible stable conformers of m- and o-fluoro(trifluoromethoxy)benzene were calculated using B3LYP/cc-pVTZ harmonic quantum-chemical force fields. It was found that m-F-C$_{6}$H$_{4}$OCF$_{3}$ exists as a mixture of the orthogonal and two planar conformers in the gas, liquid, and amorphous solid (glass) phases and as one orthogonal conformer in the crystal state, while o-F-C$_{6}$H$_{4}$OCF$_{3}$ exhibits only one orthogonal conformer in every phase.
Starting Page	775
Ending Page	787
Page Count	13
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-04-16
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	o- and m-Fluoro(trifluoromethoxy)benzene Conformer Vibrational spectroscopy Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Crystallographic and conformational analysis of two novel trans-azo benzene compounds

Conformational changes of l-phenylalanine induced by near infrared radiation. ATR-FTIR studies

Molecular structure and conformational properties of N-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations

Molecular Structure of ortho-Fluoronitrobenzene Studied by Gas Electron Diffraction and Ab Initio MO Calculations

Chiral terpenes in different phases: R-(−)-camphorquinone studied by IR–Raman–VCD spectroscopies and theoretical calculations

Ab initio Computational Modeling of Glyphosate Analogs: Conformational Perspective

Conformational Stability, Structural Parameters, Vibrational Frequencies, and Raman and Infrared Intensities of Allylsilane

Vibrational Spectra, Assignment, Conformational Stability and Ab Initio/DFT Calculations for 1-Nitropropane

Crystallographic and conformational analysis of (E)-2-isopropyl-4-(p-tolyldiazenyl)phenol

Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy

Similar Documents

Crystallographic and conformational analysis of two novel trans-azo benzene compounds

Conformational changes of l-phenylalanine induced by near infrared radiation. ATR-FTIR studies

Molecular structure and conformational properties of N-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations

Molecular Structure of ortho-Fluoronitrobenzene Studied by Gas Electron Diffraction and Ab Initio MO Calculations

Chiral terpenes in different phases: R-(−)-camphorquinone studied by IR–Raman–VCD spectroscopies and theoretical calculations

Ab initio Computational Modeling of Glyphosate Analogs: Conformational Perspective

Conformational Stability, Structural Parameters, Vibrational Frequencies, and Raman and Infrared Intensities of Allylsilane

Vibrational Spectra, Assignment, Conformational Stability and Ab Initio/DFT Calculations for 1-Nitropropane

Crystallographic and conformational analysis of (E)-2-isopropyl-4-(p-tolyldiazenyl)phenol

Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy