Studies on aliphatic polyesters I

Ab inito, density functional and force field studies of esters with on carboxyl group

Johanna Blomqvist, Lisbeth Ahjopalo, Berit Mannfors, Lars-Olof Pietilä (Corresponding Author)

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

Rotations around the neighboring C–C(O) and C(O)–O bonds in two esters, H3C–CH2–C(O)–O–CH3 (I) and H3C–CH(CH3)–C(O)–O–CH3 (II) that represent model molecules for aliphatic main chain and side group polyesters were studied by ab initio and density functional methods (MP2, B3-LYP and B-LYP) using the standard Gaussian basis set 6-31G(d). The performance of the PCFF force field, developed for polymers, to reproduce the conformational behaviors of the C–C and C–O rotations in question was evaluated. Disagreements between the quantum chemical and force field results were removed by reoptimizing the PCFF force field torsion parameters of current interest. The conformational dependence of geometrical parameters and electrostatic potential derived (CHELPG) atomic charges was also studied.
Original languageEnglish
Pages (from-to)247-262
Number of pages16
JournalJournal of Molecular Structure
Volume488
Issue number1-3
DOIs
Publication statusPublished - 1999
MoE publication typeA1 Journal article-refereed

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Polyesters
Esters
Carbon Monoxide
Torsional stress
Electrostatics
Polymers
Molecules

Cite this

Blomqvist, Johanna ; Ahjopalo, Lisbeth ; Mannfors, Berit ; Pietilä, Lars-Olof. / Studies on aliphatic polyesters I : Ab inito, density functional and force field studies of esters with on carboxyl group. In: Journal of Molecular Structure. 1999 ; Vol. 488, No. 1-3. pp. 247-262.
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title = "Studies on aliphatic polyesters I: Ab inito, density functional and force field studies of esters with on carboxyl group",
abstract = "Rotations around the neighboring C–C(O) and C(O)–O bonds in two esters, H3C–CH2–C(O)–O–CH3 (I) and H3C–CH(CH3)–C(O)–O–CH3 (II) that represent model molecules for aliphatic main chain and side group polyesters were studied by ab initio and density functional methods (MP2, B3-LYP and B-LYP) using the standard Gaussian basis set 6-31G(d). The performance of the PCFF force field, developed for polymers, to reproduce the conformational behaviors of the C–C and C–O rotations in question was evaluated. Disagreements between the quantum chemical and force field results were removed by reoptimizing the PCFF force field torsion parameters of current interest. The conformational dependence of geometrical parameters and electrostatic potential derived (CHELPG) atomic charges was also studied.",
author = "Johanna Blomqvist and Lisbeth Ahjopalo and Berit Mannfors and Lars-Olof Pietil{\"a}",
note = "Project code: K7SU00151",
year = "1999",
doi = "10.1016/S0166-1280(99)00038-X",
language = "English",
volume = "488",
pages = "247--262",
journal = "Journal of Molecular Structure",
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Studies on aliphatic polyesters I : Ab inito, density functional and force field studies of esters with on carboxyl group. / Blomqvist, Johanna; Ahjopalo, Lisbeth; Mannfors, Berit; Pietilä, Lars-Olof (Corresponding Author).

In: Journal of Molecular Structure, Vol. 488, No. 1-3, 1999, p. 247-262.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Studies on aliphatic polyesters I

T2 - Ab inito, density functional and force field studies of esters with on carboxyl group

AU - Blomqvist, Johanna

AU - Ahjopalo, Lisbeth

AU - Mannfors, Berit

AU - Pietilä, Lars-Olof

N1 - Project code: K7SU00151

PY - 1999

Y1 - 1999

N2 - Rotations around the neighboring C–C(O) and C(O)–O bonds in two esters, H3C–CH2–C(O)–O–CH3 (I) and H3C–CH(CH3)–C(O)–O–CH3 (II) that represent model molecules for aliphatic main chain and side group polyesters were studied by ab initio and density functional methods (MP2, B3-LYP and B-LYP) using the standard Gaussian basis set 6-31G(d). The performance of the PCFF force field, developed for polymers, to reproduce the conformational behaviors of the C–C and C–O rotations in question was evaluated. Disagreements between the quantum chemical and force field results were removed by reoptimizing the PCFF force field torsion parameters of current interest. The conformational dependence of geometrical parameters and electrostatic potential derived (CHELPG) atomic charges was also studied.

AB - Rotations around the neighboring C–C(O) and C(O)–O bonds in two esters, H3C–CH2–C(O)–O–CH3 (I) and H3C–CH(CH3)–C(O)–O–CH3 (II) that represent model molecules for aliphatic main chain and side group polyesters were studied by ab initio and density functional methods (MP2, B3-LYP and B-LYP) using the standard Gaussian basis set 6-31G(d). The performance of the PCFF force field, developed for polymers, to reproduce the conformational behaviors of the C–C and C–O rotations in question was evaluated. Disagreements between the quantum chemical and force field results were removed by reoptimizing the PCFF force field torsion parameters of current interest. The conformational dependence of geometrical parameters and electrostatic potential derived (CHELPG) atomic charges was also studied.

U2 - 10.1016/S0166-1280(99)00038-X

DO - 10.1016/S0166-1280(99)00038-X

M3 - Article

VL - 488

SP - 247

EP - 262

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

ER -