Publication
Title
Raman, infrared and microwave spectra, structural parameters, and conformational stability of isopropylisocyanate
Author
Abstract
The microwave spectrum of isopropylisocyanate, (CH3)2CHNCO, has been investigated from 11,000 to 21,000 MHz and 18 transitions for the more stable trans conformer were assigned and A = 6693.23(15), B = 2263.10(3), C = 1960.05(2) MHz were obtained. By utilizing these rotational constants along with ab initio MP2(full)/6-311 + G(d,p) predicted structural values, adjusted r0 parameters have been obtained for the trans conformer along with estimated values for the gauche conformer. Variable temperature Raman and infrared spectra of xenon solutions have been recorded and a ΔH value of 115 ± 11 cm−1 (1.38 ± 0.13 kJ/mol) has been determined. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to cc-PVQZ for MP2(full) and 6-311 + G(3df,3pd) for density functional theory calculations by the B3LYP method. From the MP2(full)/cc-PVQZ calculations an energy difference of 87 cm−1 (1.04 kJ/mol) is predicted between the trans and the gauche forms and 168 cm−1 (2.01 kJ/mol) for the cis form which is a transition state.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2015
ISSN
0022-2860
Volume/pages
1099(2015), p. 163-173
ISI
000360870400023
Full text (Publishers DOI)
Full text (open access)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 04.09.2015
Last edited 25.03.2017
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