Unraveling the interplay of different contributions to the stability of the quinhydrone dimer

被引：26

作者：

Barone, V. ^{[1
]}

Cacelli, I. ^{[2
]}

Crescenzi, O. ^{[3
]}

d'Ischia, M. ^{[3
]}

Ferretti, A. ^{[4
]}

Prampolini, G. ^{[5
]}

Villani, G. ^{[4
]}

机构：

[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy

[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[3] Univ Naples Federico II, Dipartimento Chim Paolo Corradini, I-80126 Naples, Italy

[4] CNR, ICCOM, Area Ric, I-56124 Pisa, Italy

[5] CNR, IPCF, Area Ric, I-56124 Pisa, Italy

来源：

RSC ADVANCES | 2014年 / 4卷 / 02期

关键词：

INTERMOLECULAR INTERACTION ENERGIES; DENSITY-FUNCTIONAL THEORY; NONCOVALENT INTERACTION ENERGIES; MAIN-GROUP THERMOCHEMISTRY; PI-PI INTERACTIONS; AB-INITIO; STACKING INTERACTION; PERTURBATION-THEORY; BENZENE DIMER; ACCURATE;

D O I：

10.1039/c3ra46191b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Aim of this paper is to present a computational revisitation of the main structural and spectroscopic features of quinhydrone, a prototype of complexes built on noncovalent interactions, with a view to proposing an accurate yet computationally convenient approach to the characterization of such kind of complexes. Several methods are compared in terms of energy profiles along selected coordinates, which involve the relative distance and/or orientation of the two aromatic rings. MP2 and DFT calculations agree in indicating that H-bonding and dispersion forces play a more important role than charge transfer in stabilizing quinhydrone. Distance- and orientation-dependent overlap of p clouds was found by TD-DFT calculations to be a major determinant of quinhydrone visible absorption and color.

引用

页码：876 / 885

页数：10

共 78 条

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