A molecular orbital approach to conformational study of the polyisocyanates

A. T. Giz; H. H. Çatalgil-Giz; M. Sunar

doi:10.1002/1521-3919(20010201)10:2<100::AID-MATS100>3.0.CO;2-9

A molecular orbital approach to conformational study of the polyisocyanates

A. T. Giz, H. H. Çatalgil-Giz, M. Sunar

Department of Physics Engineering

Istanbul Technical University

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

A conformational study of poly(alkyl isocyanates) with both non-chiral and chiral side groups (R) is presented. For this purpose the conformational preferences of model compounds CH₃ - (CONR)_m - CH₃, where m is the number of monomers, were investigated by means of quantum mechanical methods. The influence of the number of monomers and the side chain conformation on the relative stability of the different helical minima has been systematically studied. Finally, the influence of the solvent chloroform has been examined by using a self-consistent reaction-field. The results provide a detailed picture of the modulation exerted by these factors on the helical preferences of these compounds.

Original language	English
Pages (from-to)	100-107
Number of pages	8
Journal	Macromolecular Theory and Simulations
Volume	10
Issue number	2
DOIs	https://doi.org/10.1002/1521-3919(20010201)10:2<100::AID-MATS100>3.0.CO;2-9
Publication status	Published - 2001

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10.1002/1521-3919(20010201)10:2<100::AID-MATS100>3.0.CO;2-9

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title = "A molecular orbital approach to conformational study of the polyisocyanates",

abstract = "A conformational study of poly(alkyl isocyanates) with both non-chiral and chiral side groups (R) is presented. For this purpose the conformational preferences of model compounds CH3 - (CONR)m - CH3, where m is the number of monomers, were investigated by means of quantum mechanical methods. The influence of the number of monomers and the side chain conformation on the relative stability of the different helical minima has been systematically studied. Finally, the influence of the solvent chloroform has been examined by using a self-consistent reaction-field. The results provide a detailed picture of the modulation exerted by these factors on the helical preferences of these compounds.",

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AU - Giz, A. T.

AU - Çatalgil-Giz, H. H.

AU - Sunar, M.

PY - 2001

Y1 - 2001

N2 - A conformational study of poly(alkyl isocyanates) with both non-chiral and chiral side groups (R) is presented. For this purpose the conformational preferences of model compounds CH3 - (CONR)m - CH3, where m is the number of monomers, were investigated by means of quantum mechanical methods. The influence of the number of monomers and the side chain conformation on the relative stability of the different helical minima has been systematically studied. Finally, the influence of the solvent chloroform has been examined by using a self-consistent reaction-field. The results provide a detailed picture of the modulation exerted by these factors on the helical preferences of these compounds.

AB - A conformational study of poly(alkyl isocyanates) with both non-chiral and chiral side groups (R) is presented. For this purpose the conformational preferences of model compounds CH3 - (CONR)m - CH3, where m is the number of monomers, were investigated by means of quantum mechanical methods. The influence of the number of monomers and the side chain conformation on the relative stability of the different helical minima has been systematically studied. Finally, the influence of the solvent chloroform has been examined by using a self-consistent reaction-field. The results provide a detailed picture of the modulation exerted by these factors on the helical preferences of these compounds.

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U2 - 10.1002/1521-3919(20010201)10:2<100::AID-MATS100>3.0.CO;2-9

DO - 10.1002/1521-3919(20010201)10:2<100::AID-MATS100>3.0.CO;2-9

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SN - 1022-1344

VL - 10

SP - 100

EP - 107

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

IS - 2

ER -

A molecular orbital approach to conformational study of the polyisocyanates

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