Structural and thermochemical properties of a photoresponsive spiropyran and merocyanine pair: Basis set and solvent dependence in density functional predictions

被引：21

作者：

Balasubramanian, Ganesh ^{[1
]}

Schulte, Joachim ^{[2
]}

Mueller-Plathe, Florian ^{[1
]}

Boehm, Michael C. ^{[1
]}

机构：

[1] Tech Univ Darmstadt, Eduard Zintl Inst Anorgan & Phys Chem, D-64287 Darmstadt, Germany

[2] Brucker Biospin GmbH, D-76287 Rheinstetten, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 554卷

关键词：

AB-INITIO; NITROSUBSTITUTED SPIROPYRAN; TEMPERATURE; PHOTOPROCESSES; ISOMERIZATION; PHOTOCHROMISM; ABSORPTION; ISOMERS; SYSTEM;

D O I：

10.1016/j.cplett.2012.10.014

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：

We investigate structural and thermochemical properties of photoresponsive closed (SP) and open (MC) form moieties of nitro-substituted spirobenzopyran (1',3'-dihydro-1',3',3'-trimethyl-6-nitro-spiro[2H-1-benzopyran-2,2'-[2H]indole]) in different solvents. Density functional calculations reveal that in addition to the solvent, polarization and diffuse functions in the computational basis set exert a significant influence. Unlike in vacuum, in water all MC conformers are more stable than SP. The higher entropies and thus lower free energies of the flexible open forms strongly stabilize them in comparison to SP. The partial atomic charges, which are amplified in solvents, and the bond lengths are consistent with a quinoid structure of stable MC conformers. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：60 / 66

页数：7

共 41 条

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