Interaction between N-vinylpyrrolidone and methyl methacrylate

被引：0

作者：

Zaitseva, V. V. ^{[1
]}

Shtonda, A. V. ^{[1
]}

Tyurina, T. G. ^{[1
]}

Bagdasarova, A. R. ^{[2
]}

Zaitsev, S. Yu ^{[3
]}

机构：

[1] Natl Acad Sci Ukraine, Litvinenko Inst Phys Organ Chem & Carbon Chem, UA-03094 Donetsk, Ukraine

[2] Donetsk Natl Univ, UA-83000 Donetsk, Ukraine

[3] Moscow State Acad Vet Med & Biotechnol, Moscow 109472, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 88卷 / 04期

关键词：

AM1; DFT; N-vinylpyrrolidone; methyl methacrylate; molecular complexes; charge distribution; combined molecular orbitals; chemical shift; copolymerization; COPOLYMERIZATION; COMPLEXES; NMR; N-VINYL-2-PYRROLIDONE; MIXTURES; SPECTRA; IR;

D O I：

10.1134/S0036024414040323

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is established that the interaction of the isomers of N-vinylpyrrolidone (NVP) and methyl methacrylate (MMA) leads to the formation of molecular pi-H- and H-complexes with energies within the limits of 10.2-13.6 (AM1) or 18.2-24.0 (B3LYP/6-311++G(d)) kJ/mol. The structures of complex-bound molecules are examined with respect to changes in the charges on terminal -C1=C2- groups, the distance between them and atoms in an H-bond, and the presence of combined overlapping molecular orbitals (MOs). The presence of an averaged complex that includes presumably all possible structures and allows us to perform the copolymerization of specified monomers in the absence of an initiator is confirmed by means of UV and NMR spectroscopy.

引用

页码：634 / 642

页数：9

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