Mechanistic and kinetic insights of reduction of indophenol by sodium borohydride: A theoretical study to explore the effect of solvent and counter ion

2018 ◽  
Vol 504 ◽  
pp. 13-21 ◽  
Author(s):  
Priyanka Patel ◽  
Sudheer Lingayat ◽  
Nitin Gulvi ◽  
Purav Badani
Keyword(s):  
Sodium Borohydride ◽  
Theoretical Study ◽  
Effect Of Solvent ◽  
Counter Ion

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

A comparative theoretical study on energetic substituted 1,2,3- and 1,2,4-triazoles: the azido-cyclization mechanism and the effect of solvent

2015 ◽  
Vol 39 (5) ◽  
pp. 3882-3888 ◽  
Author(s):  
Piao He ◽  
Jian-Guo Zhang ◽  
Kun Wang ◽  
Xin Jin ◽  
Xin Yin ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Effect Of Solvent

The azido-cyclization of 4,5-diazido-1,2,3-triazole and 3,5-diazido-1,2,4-triazole and the effect of solvent have been investigated using the hybrid DFT at the B3LYP/6-311G* level.

Theoretical study of disorder-order transition of sodium borohydride

2016 ◽  
Vol 124 ◽  
pp. 87-91 ◽  
Author(s):  
Ya-Ru Dong ◽  
Zhen-Yi Jiang ◽  
Xiao-Dong Zhang ◽  
Qi Song ◽  
Bo Zhou ◽  
...  
Keyword(s):  
Sodium Borohydride ◽  
Theoretical Study ◽  
Order Transition
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