Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

2000 ◽  
Vol 500 (1-3) ◽  
pp. 113-127 ◽  
Author(s):  
L. Gontrani ◽  
B. Mennucci ◽  
J. Tomasi
Keyword(s):  
Solvent Effects ◽  
Theoretical Study ◽  
Molecular Response ◽  
Response Properties

Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

2017 ◽  
Vol 42 (39) ◽  
pp. 24726-24736 ◽  
Author(s):  
Xinbao Li ◽  
Yingying Zhu ◽  
Geng Chen ◽  
Guohua Yang ◽  
Zan Wu ◽  
...  
Keyword(s):  
Formic Acid ◽  
Solvent Effects ◽  
Theoretical Study

Solvent effects on the geometry, electronic structure, and bonding style of Zn(N 5 ) 2 : A theoretical study

2019 ◽  
Vol 67 (2) ◽  
pp. 235-241 ◽  
Author(s):  
Zhiyuan Ding ◽  
Pin Gao ◽  
Ming Lu ◽  
Guixiang Wang ◽  
Xuedong Gong
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Structure And Bonding

Transmission of Point Chirality to Axial Chirality for Strong Circular Dichroism in Triarylmethylium-o,o-dimers

Synlett ◽  
2018 ◽  
Vol 29 (16) ◽  
pp. 2147-2154 ◽  
Author(s):  
Takanori Suzuki ◽  
Yusuke Ishigaki ◽  
Tomohiro Iwai ◽  
Yuki Hayashi ◽  
Aiichiro Nagaki ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Solvent Effects ◽  
Chiral Auxiliaries ◽  
Response Properties ◽  
Axial Chirality ◽  
Exciton Coupling ◽  
Π Stacking ◽  
Circular Dichroïsm

Triarylmethylium-o,o-dimers adopt a twisted geometry so that two diarylmethyliums are stacked in a slipped manner. Thus, chiral auxiliaries on the aryl groups induce a preference in the axial chirality of the central biphenyl unit. Strong circular dichroism is attained through exciton coupling, which can be used for additional spectral output in their electrochromic behavior. Diastereoselectivity based on π–π stacking exhibits unique solvent effects, thus endowing multifunctional response properties.

Theoretical Study of Solvent Effects on the Helical Inversion of ortho-Phenylene Derivatives

2018 ◽  
Vol 47 (4) ◽  
pp. 487-489 ◽  
Author(s):  
Azusa Muraoka ◽  
Hirone Kiwaki
Keyword(s):  
Solvent Effects ◽  
Theoretical Study

A direct experimental and theoretical study of solvent effects on the equilibrium between trans cis and trans trans 1,2-dibromo-4-t-butylcyclohexane

1981 ◽  
Vol 22 (51) ◽  
pp. 5183-5186 ◽  
Author(s):  
Michael H. Abraham ◽  
Luigi E. Xodo ◽  
Raymond J. Abraham ◽  
Michael J. Cook
Keyword(s):  
Solvent Effects ◽  
Theoretical Study ◽  
Cis And Trans
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