Ab initio analysis of the local coordination environment of oligomers derived from polymerizing 5-Norbornene-2-carboxylic acid

Krishnan Damodaran, Nilesh R. Dhumal, Robert Timothy Mathers

Research output: Contribution to journalArticle

Abstract

Detailed ab initio analysis was performed on the local coordination environment of the polymer formed in three polymerization reactions, polymerization of (1) pure exo-Norbornene carboxylic acid, (2) pure endo-Norbornene carboxylic acid and (3) mixture of exo- and endo-Norbornene carboxylic acids. All possible combinations of dimers resulting from endo/exo attack in a diagonal/linear fashion of the monomers were considered. The calculations were extended up to tetramers with the same repeating units as the dimers. From these calculations it was observed that the formation of the most stable isomer has the following preferences (1) exo linkage between monomer units were favored over endo linkage, (2) diagonal linkages between monomer units were preferred over linear linkages and (3) isomers with more exo-Norbornene carboxylic acid repeat units were more stable than isomers with endo-Norbornene carboxylic acid.

Original languageEnglish (US)
Pages (from-to)5-9
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume867
Issue number1-3
DOIs
StatePublished - Oct 30 2008

Fingerprint

Carboxylic Acids
oligomers
Oligomers
carboxylic acids
linkages
Isomers
isomers
monomers
Monomers
Polymerization
Dimers
polymerization
dimers
attack
2-norbornene
Polymers
polymers

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

@article{f7e3b323f4874a62ba203c3fe604867e,
title = "Ab initio analysis of the local coordination environment of oligomers derived from polymerizing 5-Norbornene-2-carboxylic acid",
abstract = "Detailed ab initio analysis was performed on the local coordination environment of the polymer formed in three polymerization reactions, polymerization of (1) pure exo-Norbornene carboxylic acid, (2) pure endo-Norbornene carboxylic acid and (3) mixture of exo- and endo-Norbornene carboxylic acids. All possible combinations of dimers resulting from endo/exo attack in a diagonal/linear fashion of the monomers were considered. The calculations were extended up to tetramers with the same repeating units as the dimers. From these calculations it was observed that the formation of the most stable isomer has the following preferences (1) exo linkage between monomer units were favored over endo linkage, (2) diagonal linkages between monomer units were preferred over linear linkages and (3) isomers with more exo-Norbornene carboxylic acid repeat units were more stable than isomers with endo-Norbornene carboxylic acid.",
author = "Krishnan Damodaran and Dhumal, {Nilesh R.} and Mathers, {Robert Timothy}",
year = "2008",
month = "10",
day = "30",
doi = "10.1016/j.theochem.2008.07.015",
language = "English (US)",
volume = "867",
pages = "5--9",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "1-3",

}

Ab initio analysis of the local coordination environment of oligomers derived from polymerizing 5-Norbornene-2-carboxylic acid. / Damodaran, Krishnan; Dhumal, Nilesh R.; Mathers, Robert Timothy.

In: Journal of Molecular Structure: THEOCHEM, Vol. 867, No. 1-3, 30.10.2008, p. 5-9.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Ab initio analysis of the local coordination environment of oligomers derived from polymerizing 5-Norbornene-2-carboxylic acid

AU - Damodaran, Krishnan

AU - Dhumal, Nilesh R.

AU - Mathers, Robert Timothy

PY - 2008/10/30

Y1 - 2008/10/30

N2 - Detailed ab initio analysis was performed on the local coordination environment of the polymer formed in three polymerization reactions, polymerization of (1) pure exo-Norbornene carboxylic acid, (2) pure endo-Norbornene carboxylic acid and (3) mixture of exo- and endo-Norbornene carboxylic acids. All possible combinations of dimers resulting from endo/exo attack in a diagonal/linear fashion of the monomers were considered. The calculations were extended up to tetramers with the same repeating units as the dimers. From these calculations it was observed that the formation of the most stable isomer has the following preferences (1) exo linkage between monomer units were favored over endo linkage, (2) diagonal linkages between monomer units were preferred over linear linkages and (3) isomers with more exo-Norbornene carboxylic acid repeat units were more stable than isomers with endo-Norbornene carboxylic acid.

AB - Detailed ab initio analysis was performed on the local coordination environment of the polymer formed in three polymerization reactions, polymerization of (1) pure exo-Norbornene carboxylic acid, (2) pure endo-Norbornene carboxylic acid and (3) mixture of exo- and endo-Norbornene carboxylic acids. All possible combinations of dimers resulting from endo/exo attack in a diagonal/linear fashion of the monomers were considered. The calculations were extended up to tetramers with the same repeating units as the dimers. From these calculations it was observed that the formation of the most stable isomer has the following preferences (1) exo linkage between monomer units were favored over endo linkage, (2) diagonal linkages between monomer units were preferred over linear linkages and (3) isomers with more exo-Norbornene carboxylic acid repeat units were more stable than isomers with endo-Norbornene carboxylic acid.

UR - http://www.scopus.com/inward/record.url?scp=52949093131&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=52949093131&partnerID=8YFLogxK

U2 - 10.1016/j.theochem.2008.07.015

DO - 10.1016/j.theochem.2008.07.015

M3 - Article

AN - SCOPUS:52949093131

VL - 867

SP - 5

EP - 9

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -