A complete basis set study of the lowest n-π* and π-π* electronic transitions of acrolein in explicit water environment

被引：16

作者：

Bistafa, Carlos ^{[1
]}

Modesto-Costa, Lucas ^{[1
,2
]}

Canuto, Sylvio ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05508090 Sao Paulo, SP, Brazil

[2] Inst Mil Engn, Dept Quim, Praca Gen Tiburcio 80, BR-22290270 Rio De Janeiro, RJ, Brazil

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2016年 / 135卷 / 05期

基金：

巴西圣保罗研究基金会;

关键词：

Acrolein; Electronic transitions; Solvent effects; QM/MM; CBS extrapolation; CARLO-QUANTUM-MECHANICS; ABSORPTION-SPECTRUM; MONTE-CARLO; CONFIGURATION-INTERACTION; MOLECULAR-STRUCTURE; EXCITED-STATES; STOKES SHIFT; S-TRANS; SOLVENT; CONTINUUM;

D O I：

10.1007/s00214-016-1891-z

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：

The solvatochromic shift of the first n-pi* and pi-pi* transitions of s-trans acrolein molecule in water is systematically investigated. Monte Carlo simulations are made to generate solute-solvent configurations used in CIS(D)/aug-cc-pVXZ (X = 2, 3, 4, 5, 6) calculations. Analysis of the convergence of the results with the cardinal number and the number of explicit solvent molecules is made. Our results elucidate the solvatochromic shift of the n-pi* transition dominated by electrostatic interaction and the pi-pi* transition requiring non-electrostatic interaction.

引用

页数：7

共 54 条

[1] Coupled cluster calculation of the n→π* electronic transition of acetone in aqueous solution [J].

Aidas, K ;

Kongsted, J ;

Osted, A ;

Mikkelsen, KV ;

Christiansen, O .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (35) :8001-8010

[2] On the performance of quantum chemical methods to predict solvatochromic effects:: The case of acrolein in aqueous solution [J].

Aidas, Kestutis ;

Mogelhoj, Andreas ;

Nilsson, Elna J. K. ;

Johnson, Matthew S. ;

Mikkelsen, Kurt V. ;

Christiansen, Ove ;

Soderhjelm, Par ;

Kongsted, Jacob .

JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (19)

[3]

Allen M. P., 2017, Computer simulation of liquids

[4] NEAR ULTRA-VIOLET SPECTRA OF S-TRANS AND A SECOND ROTAMER OF ACROLEIN VAPOUR [J].

ALVES, ACP ;

CHRISTOFFERSEN, J ;

HOLLAS, JM .

MOLECULAR PHYSICS, 1971, 20 (04) :625-+

[5] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].

ANDERSSON, K ;

MALMQVIST, PA ;

ROOS, BO ;

SADLEJ, AJ ;

WOLINSKI, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5483-5488

[6]

[Anonymous], DICE MONTE CARLO PRO

[7] A theoretical investigation of valence and Rydberg electronic states of acrolein [J].

Aquilante, F ;

Barone, V ;

Roos, BO .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (23) :12323-12334

[8] Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest π-π* transition [J].

Barreto, Rafael C. ;

Coutinho, Kaline ;

Georg, Herbert C. ;

Canuto, Sylvio .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (09) :1388-1396

[9] THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS [J].

BERENDSEN, HJC ;

GRIGERA, JR ;

STRAATSMA, TP .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (24) :6269-6271

[10] Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil [J].

Bistafa, Carlos ;

Canuto, Sylvio .

THEORETICAL CHEMISTRY ACCOUNTS, 2013, 132 (01) :1-10

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