Conformational Preferences of 2-Phenethylamines. A Computational Study of Substituent and Solvent Effects on the Intramolecular Amine−Aryl Interactions in Charged and Neutral 2-Phenethylamines

1997 ◽  
Vol 119 (50) ◽  
pp. 12292-12299 ◽  
Author(s):  
Joseph J. Urban ◽  
Curtis W. Cronin ◽  
Ralph R. Roberts ◽  
George R. Famini
Keyword(s):  
Solvent Effects ◽  
Computational Study ◽  
Conformational Preferences

Carbon Dioxide Insertion into Diamines: A Computational Study of Solvent Effects

ChemSusChem ◽  
2012 ◽  
Vol 5 (10) ◽  
pp. 1967-1973 ◽  
Author(s):  
Wilhelm A. Eger ◽  
Alexander Genest ◽  
Bernhard Rieger ◽  
Notker Rösch
Keyword(s):  
Carbon Dioxide ◽  
Solvent Effects ◽  
Computational Study

Experimental and computational study of solvent effects on one- and two-photon absorption spectra of chlorinated harmines

2015 ◽  
Vol 17 (18) ◽  
pp. 12090-12099 ◽  
Author(s):  
Dalibor Hršak ◽  
Lotte Holmegaard ◽  
Anton S. Poulsen ◽  
Nanna H. List ◽  
Jacob Kongsted ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Solvent Effects ◽  
Computational Study ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Acetonitrile Solutions

We present a combined experimental and computational study of one- and two-photon absorption spectra of protonated chloroharmines in aqueous and acetonitrile solutions.

scholarly journals Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3 J HH coupling constant analyses

2017 ◽  
Vol 13 ◽  
pp. 925-937 ◽  
Author(s):  
Weslley G D P Silva ◽  
Carolyne B Braga ◽  
Roberto Rittner
Keyword(s):  
Solvent Effects ◽  
Noncovalent Interactions ◽  
Conformational Stability ◽  
Intramolecular Hydrogen Bonding ◽  
Polarizable Continuum Model ◽  
Coupling Constants ◽  
Implicit Solvent ◽  
Conformational Preferences ◽  
Joint Contribution ◽  
Intramolecular Hydrogen

The understanding of the conformational behavior of amino acids and their derivatives is a challenging task. Here, the conformational analysis of esterified and N-acetylated derivatives of L-methionine and L-cysteine using a combination of 1H NMR and electronic structure calculations is reported. The geometries and energies of the most stable conformers in isolated phase and taking into account the implicit solvent effects, according to the integral equation formalism polarizable continuum model (IEF−PCM), were obtained at the ωB97X-D/aug-cc-pVTZ level. The conformational preferences of the compounds in solution were also determined from experimental and theoretical 3 J HH coupling constants analysis in different aprotic solvents. The results showed that the conformational stability of the esterified derivatives is not very sensitive to solvent effects, whereas the conformational equilibrium of the N-acetylated derivatives changes in the presence of solvent. According to the natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) methodologies, the conformational preferences for the compounds are not dictated by intramolecular hydrogen bonding, but by a joint contribution of hyperconjugative and steric effects.

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