scholarly journals Explicit versus Implicit Solvation Effects on the First Hyperpolarizability of an Organic Biphotochrome

2015 ◽  
Vol 119 (21) ◽  
pp. 5496-5503 ◽  
Author(s):  
Jean Quertinmont ◽  
Benoît Champagne ◽  
Frédéric Castet ◽  
Marcelo Hidalgo Cardenuto
Keyword(s):  
First Hyperpolarizability ◽  
Implicit Solvation ◽  
Solvation Effects

First Hyperpolarizability Dispersion of the Octupolar Molecule Crystal Violet: Multiple Resonances and Vibrational and Solvation Effects

2010 ◽  
Vol 132 (46) ◽  
pp. 16467-16478 ◽  
Author(s):  
Jochen Campo ◽  
Anna Painelli ◽  
Francesca Terenziani ◽  
Tanguy Van Regemorter ◽  
David Beljonne ◽  
...  
Keyword(s):  
Crystal Violet ◽  
First Hyperpolarizability ◽  
Solvation Effects ◽  
Multiple Resonances

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.

Interaction of heterocycles and nucleophiles. II. Sigma complexes formed from methoxide ion and Methoxy-3,5-dinitropyridines in dimethyl sulphoxide

1970 ◽  
Vol 23 (5) ◽  
pp. 957 ◽  
Author(s):  
MEC Biffin ◽  
J Miller ◽  
AG Moritz ◽  
DB Paul
Keyword(s):  
Dimethyl Sulphoxide ◽  
No Conversion ◽  
Solvation Effects ◽  
Sigma Complexes ◽  
Sigma Complex ◽  
Methoxide Ion ◽  
Rearrangement Reactions

Contrasting behaviour is observed when 2- and 4-methoxy-3,5-dinitropyridine interact with methoxide ion in dimethyl sulphoxide. The 4-methoxy compound affords both methine and acetal sigma complexes, the latter being thermodynamically more stable. The interconversion is catalysed by methanol. Labelling experiments have established that the sigma complex from the 2-methoxypyridine is formed by addition at C6; no conversion into the acetal could be effected. These observations are rationalized in terms of differential steric and solvation effects. Demethylation and rearrangement reactions of 4-methoxy-3,5-dinitropyridine are reported.

Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes

2012 ◽  
Vol 14 (12) ◽  
pp. 4236 ◽  
Author(s):  
Roberto Linguerri ◽  
Najia Komiha ◽  
Majdi Hochlaf
Keyword(s):  
Solvation Effects

scholarly journals Assessing backbone solvation effects in the conformational propensities of amino acid residues in unfolded peptides

2015 ◽  
Vol 17 (38) ◽  
pp. 24917-24924 ◽  
Author(s):  
Niranjan V. Ilawe ◽  
Alexandra E. Raeber ◽  
Reinhard Schweitzer-Stenner ◽  
Siobhan E. Toal ◽  
Bryan M. Wong
Keyword(s):  
Amino Acid ◽  
Amino Acid Residues ◽  
Solvation Effects ◽  
Self Energy ◽  
Polyproline Ii ◽  
Water Water Water

Large energetic contributions to the stabilization of polyproline II result from peptide–water, water–water interactions, and changes of the solvent self-energy.

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