Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution

2021 ◽  
Vol 154 (9) ◽  
pp. 094501
Author(s):  
Idney Brandão ◽  
Tertius L. Fonseca ◽  
Leandro R. Franco ◽  
Herbert C. Georg ◽  
Marcos A. Castro
Keyword(s):  
First Hyperpolarizability ◽  
Phenol Blue

Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large βv/βe Ratio: Merocyanines

1998 ◽  
Vol 63 (9) ◽  
pp. 1295-1308 ◽  
Author(s):  
Benoît Champagne ◽  
Thierry Legrand ◽  
Eric A. Perpete ◽  
Olivier Quinet ◽  
Jean-Marie André
Keyword(s):  
Ab Initio ◽  
First Hyperpolarizability ◽  
Conjugated Molecules ◽  
Hartree Fock ◽  
Experimental Discovery ◽  
Conjugated Compounds ◽  
Molecular Frame

CHF/6-311G* calculations of the first electronic and vibrational hyperpolarizabilities reveal that merocyanines present a substantial βv/βe ratio under their quinonoid nonpolar form. It originates from a large vibrational first hyperpolarizability whereas its electronic counterpart is small for this class of push-pull π-conjugated molecules. The transition from the quinonoid to the aromatic configuration is accompanied by an increase of βe and a decrease of the βv/βe ratio as well as by a ≈ 180° rotation in the plane of the molecule of βe and βv with respect to the molecular frame. Our results support the recent experimental discovery that antiparallel aggregation of aromatic and quinonoid forms of merocyanine is energetically favoured and that their first hyperpolarizabilities, which combine constructively, present both electronic and non purely electronic origins.

Solvent dependence of the ultrafast ground state recovery dynamics of phenol blue

2001 ◽  
Vol 90 (1-3) ◽  
pp. 295-302 ◽  
Author(s):  
Yutaka Nagasawa ◽  
Ayako Watanabe ◽  
Yoshito Ando ◽  
Tadashi Okada
Keyword(s):  
Ground State ◽  
State Recovery ◽  
Solvent Dependence ◽  
Phenol Blue ◽  
Recovery Dynamics

scholarly journals First hyperpolarizability of polymethineimine with long-range corrected functionals

2007 ◽  
Vol 126 (19) ◽  
pp. 191108 ◽  
Author(s):  
Denis Jacquemin ◽  
Eric A. Perpète ◽  
Miroslav Medved’ ◽  
Giovanni Scalmani ◽  
Michael J. Frisch ◽  
...  
Keyword(s):  
Long Range ◽  
First Hyperpolarizability

Synthesis of 12-Substituted 1-Carba-closo-dodecaborate Anions and First Hyperpolarizability of the 12-C7H6+-CB11H11-Ylide

1999 ◽  
Vol 121 (13) ◽  
pp. 3122-3126 ◽  
Author(s):  
Bohumír Grüner ◽  
Zbyněk Janoušek ◽  
Benjamin T. King ◽  
Jeffrey N. Woodford ◽  
C. H. Wang ◽  
...  
Keyword(s):  
First Hyperpolarizability ◽  
Substituted 1

The encapsulated lithium effect of Li@C60Cl8 remarkably enhances the static first hyperpolarizability

RSC Advances ◽  
2013 ◽  
Vol 3 (32) ◽  
pp. 13348 ◽  
Author(s):  
Li-Jie Wang ◽  
Shi-Ling Sun ◽  
Rong-Lin Zhong ◽  
Yan Liu ◽  
Dong-Lai Wang ◽  
...  
Keyword(s):  
First Hyperpolarizability
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