dc.contributor.author |
Shalin N.I. |
|
dc.contributor.author |
Phrolycheva Y.A. |
|
dc.contributor.author |
Fominykh O.D. |
|
dc.contributor.author |
Balakina M.Y. |
|
dc.date.accessioned |
2022-02-09T20:33:01Z |
|
dc.date.available |
2022-02-09T20:33:01Z |
|
dc.date.issued |
2021 |
|
dc.identifier.issn |
0167-7322 |
|
dc.identifier.uri |
https://dspace.kpfu.ru/xmlui/handle/net/168937 |
|
dc.description.abstract |
Solvent effect on molecular nonlinear optical (NLO) characteristics of azochromophore with tricyanopyrrole acceptor, AAB-TCP, is estimated within different models: polarizable continuum model (PCM), supermolecule (SM), semicontinuum (SC). The values of first hyperpolarizability are calculated by TD-DFT at M06-2X/aug-cc-pVDZ level; the dynamic characteristics are evaluated at 0.65 eV frequency. Molecular dynamics of AAB-TCP solution in acetone (at concentration 2·10−2 mol%) is performed in amorphous cell what allowed to reveal different types of hydrogen-bonded supermolecules formed by AAB-TCP and one or two acetone molecules; for four supermolecules the first hyperpolarizability values are calculated. Solvent effect accounted within the PCM approach causes almost 4 times increase of static first hyperpolarizability. The account of direct interaction within supermolecule model results in the growth of first hyperpolarizability and describes the solvent effect partly; the estimations at semicontinuum level show further increase (by 40% for static and 50% for dynamic cases) of first hyperpolarizability compared to the PCM values, thus demonstrating the role of solute-solvent hydrogen bonding. |
|
dc.relation.ispartofseries |
Journal of Molecular Liquids |
|
dc.subject |
Chromophores |
|
dc.subject |
First hyperpolarizability |
|
dc.subject |
Hydrogen bonding |
|
dc.subject |
Polarizable continuum model |
|
dc.subject |
Semicontinuum approach |
|
dc.subject |
Solvent effect |
|
dc.subject |
Supermolecule |
|
dc.title |
Solvent effect on static and dynamic first hyperpolarizability of azochromophore with tricyanopyrrole acceptor moiety |
|
dc.type |
Article |
|
dc.relation.ispartofseries-volume |
330 |
|
dc.collection |
Публикации сотрудников КФУ |
|
dc.source.id |
SCOPUS01677322-2021-330-SID85102413830 |
|