The 1-deazapurine derivatives, tautomerism, substituent effect, and aromaticity: A computational study

2011 ◽  
Vol 974 (1-3) ◽  
pp. 9-15 ◽  
Author(s):  
Małgorzata Jarończyk ◽  
Jan Cz. Dobrowolski
Keyword(s):  
Substituent Effect ◽  
Computational Study

scholarly journals A combined experimental and computational study of the substituent effect on the photodynamic efficacy of amphiphilic Zn(ii)phthalocyanines

2016 ◽  
Vol 4 (34) ◽  
pp. 5683-5691 ◽  
Author(s):  
Anzhela Galstyan ◽  
Kristina Riehemann ◽  
Michael Schäfers ◽  
Andreas Faust
Keyword(s):  
Substituent Effect ◽  
Computational Study ◽  
Structural Features

The interplay between structural features, photophysical characteristics and photodynamic efficacy of carbohydrate substituted amphiphilic Zn(ii)phthalocyanines is presented.

Computational study on alkenyl/aryl C(sp2)–O homolytic cleavage of carboxylates and carbamates

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 26514-26525 ◽  
Author(s):  
Wenrui Zheng ◽  
Lanlan Ding ◽  
Jiaoyang Wang ◽  
Yingxing Wang
Keyword(s):  
Substituent Effect ◽  
Computational Study ◽  
Homolytic Cleavage

The alkenyl/aryl C(sp2)–O cleavage and the substituent effect in both carboxylates/carbamates and corresponding Ni complexes were investigated in detail by wB97 method.

A Combined Experimental and Computational Study of the Substituent Effect on Micellar Behavior of γ-Substituted Thermoresponsive Amphiphilic Poly(ε-caprolactone)s

2013 ◽  
Vol 46 (12) ◽  
pp. 4829-4838 ◽  
Author(s):  
Jing Hao ◽  
Yixing Cheng ◽  
R. J. K. Udayana Ranatunga ◽  
Suchithra Senevirathne ◽  
Michael C. Biewer ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Computational Study

scholarly journals Electronic substituent effect on Se-H⋯N hydrogen bond: A computational study of para-substituted pyridine-SeH2 complexes

2019 ◽  
Vol 4 ◽  
pp. 100031
Author(s):  
Karan Jaju ◽  
Dhritabrata Pal ◽  
Amrita Chakraborty ◽  
Shamik Chakraborty
Keyword(s):  
Hydrogen Bond ◽  
Substituent Effect ◽  
Computational Study

Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding

2020 ◽  
Vol 26 (10) ◽  
Author(s):  
Qihua Zhang ◽  
Adam Smalley ◽  
Zhengdan Zhu ◽  
Zhijian Xu ◽  
Cheng Peng ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Computational Study ◽  
Halogen Bonding ◽  
Fused Ring
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