NDLI: Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{o}$ Structural Parameters of Chlorocyclopentane

Please wait, while we are loading the content...

Synthesis and Crystal Structure Determination of 6-(N-Isopropyl)Amidino-2-Methylbenzothiazole Hydrochloride Monohydrate and 2-Amino-6-(N-Isopropyl)Amidinobenzothiazole Hydrochloride

Synthesis and Structures of the Novel Pyridoxal Oxime Derivatives

On the Possibility of Using UV Spectroscopy as a Measure of the Low-Barrier Hydrogen Bond

Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{o}$ Structural Parameters of Chlorocyclopentane

Solvothermal Synthesis and Structure of Two 2D Tin–Selenides with Long Alkyldiamine NH$_{2}$(CH$_{2}$)$_{ n }$NH$_{2}$ (n = 8, 10)

Quantum Mechanical Studies of Intensity in Electronic Spectra of Fluorescein Dianion and Monoanion Forms

Book Reviews ( Structural Chemistry , Volume 14 , Issue 6 )

Structural Chemistry : Volume 14, Issue 5, October 2003

Structural Chemistry : Volume 14, Issue 4, August 2003

Structural Chemistry : Volume 14, Issue 3, June 2003

Structural Chemistry : Volume 14, Issue 2, April 2003

Structural Chemistry : Volume 14, Issue 1, February 2003

Structural Chemistry : Volume 13

Structural Chemistry : Volume 12

Structural Chemistry : Volume 11

Structural Chemistry : Volume 10

Structural Chemistry : Volume 9

Structural Chemistry : Volume 8

Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{o}$ Structural Parameters of Chlorocyclopentane

Content Provider	Springer Nature Link
Author	Badawi, Hassan M. Herrebout, Wouter A. Zheng, Chao Mohamed, Tarek A. van der Veken, B. J. Durig, James R.
Copyright Year	2003
Abstract	The infrared spectra (3500–400 cm$^{−1}$) of krypton solutions of chlorocyclopentane, c-C$_{5}$H$_{9}$Cl, at variable temperatures (−101 to −150°C) have been recorded and the fundamental vibrations of the axial conformer and several of those for the equatorial form have been assigned. Utilizing two pairs of fundamentals for the two conformers in the krypton solution, an enthalpy difference of 145±15 cm$^{−1}$ (1.73±0.18 kJ-mol$^{−1}$) has been obtained with the axial conformer the more stable form. It is estimated that there is 67±2% of the axial conformer present at ambient temperature. Convincing spectroscopic evidence shows that a significant percentage of the chlorocyclopentane molecules are undergoing pseudorotation at ambient temperature. The conformational stabilities, harmonic force constants, fundamental frequencies, infrared intensities, and Raman activities have been obtained from MP2/6-31G(d) calculations with full electron correlation and these quantities have been compared to the experimental values when appropriate. The optimized geometries and conformational stabilities have also been obtained from ab initio MP2 calculations as well as by density functional theory (DFT) by the B3LYP method with several different basis sets. The adjusted r $_{0}$ structural parameters have been obtained for both conformers by combining the ab initio data with the previously reported microwave rotational constants. These new values of the structural parameters for both conformers are compared to those previously reported from electron diffraction and microwave studies. These results are compared to the corresponding quantities of some similar molecules.
Starting Page	617
Ending Page	635
Page Count	19
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	14
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2003-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	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

Microwave, Raman and infrared spectra, r$_{0}$ structural parameters, conformational stability, and ab initio calculations of cyclobutylisocyanate

The r $_{0}$ structural parameters of equatorial and axial chlorocyclobutane, conformational stability from temperature dependent infrared spectra of xenon solutions, and vibrational assignments

Conformational Stability of Propenoyl Bromide from Temperature-Dependent Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{0}$ Structural Parameters of the Propenoyl Halides (F, Cl, Br)

Conformational stability of chlorocyclohexane from temperature-dependent FT-IR spectra of xenon solutions, r $_{0}$ structural parameters, and vibrational assignment

Conformational stability, r $_{0}$ structural parameters, barriers to internal rotation, ab initio calculations, and vibrational assignment for 2,2-difluoroethanol

Conformational Stability from Variable Temperature Infrared Spectra of Xenon Solutions, $r_{0}$ Structural Parameters, and Ab Initio Calculations of Cyclopropylisocyanate

Conformational Stability from Variable Temperature FT-IR Spectra of Krypton Solutions, $r_{0}$ Structural Parameters, Vibrational Assignment, and ab Initio Calculations of 4-Fluoro-1-butene

Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, and vibrational assignment of bromocyclopentane

Far-Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations, r0 Structural Parameters, and Vibrational Assignment of Ethyl Methyl Ether

Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{o}$ Structural Parameters of Chlorocyclopentane

Similar Documents

Microwave, Raman and infrared spectra, r$_{0}$ structural parameters, conformational stability, and ab initio calculations of cyclobutylisocyanate

The r $_{0}$ structural parameters of equatorial and axial chlorocyclobutane, conformational stability from temperature dependent infrared spectra of xenon solutions, and vibrational assignments

Conformational Stability of Propenoyl Bromide from Temperature-Dependent Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{0}$ Structural Parameters of the Propenoyl Halides (F, Cl, Br)

Conformational stability of chlorocyclohexane from temperature-dependent FT-IR spectra of xenon solutions, r $_{0}$ structural parameters, and vibrational assignment

Conformational stability, r $_{0}$ structural parameters, barriers to internal rotation, ab initio calculations, and vibrational assignment for 2,2-difluoroethanol

Conformational Stability from Variable Temperature Infrared Spectra of Xenon Solutions, $r_{0}$ Structural Parameters, and Ab Initio Calculations of Cyclopropylisocyanate

Conformational Stability from Variable Temperature FT-IR Spectra of Krypton Solutions, $r_{0}$ Structural Parameters, Vibrational Assignment, and ab Initio Calculations of 4-Fluoro-1-butene

Conformational stability from variable temperature infrared spectra of krypton solutions, ab initio calculations, and vibrational assignment of bromocyclopentane

Far-Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations, r0 Structural Parameters, and Vibrational Assignment of Ethyl Methyl Ether

Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r $_{o}$ Structural Parameters of Chlorocyclopentane