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

Piao He; Jian-Guo Zhang; Kun Wang; Xin Jin; Xin Yin; Tong-Lai Zhang; Shaowen Zhang

doi:10.1039/c4nj01781a

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

New Journal of Chemistry ◽

10.1039/c4nj01781a ◽

2015 ◽

Vol 39 (5) ◽

pp. 3882-3888 ◽

Cited By ~ 1

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.

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Theoretical Study on the Effect of Solvent Behavior on Ammonium Dinitramide (ADN)/1,4,7,10,13,16‐Hexaoxacyclooctadecane (18‐Crown‐6) Cocrystal Growth Morphology at Different Temperatures

Crystal Research and Technology ◽

10.1002/crat.202000203 ◽

2021 ◽

pp. 2000203

Author(s):

Hong Xie ◽

Rui‐jun Gou ◽

Shu‐hai Zhang

Keyword(s):

Theoretical Study ◽

Ammonium Dinitramide ◽

Growth Morphology ◽

Effect Of Solvent ◽

Different Temperatures

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Theoretical Study of Azido−Tetrazole Isomerism: Effect of Solvent and Substituents and Mechanism of Isomerization

Journal of the American Chemical Society ◽

10.1021/ja9726724 ◽

1998 ◽

Vol 120 (19) ◽

pp. 4723-4731 ◽

Cited By ~ 57

Author(s):

Elena Cubero ◽

Modesto Orozco ◽

Francisco J. Luque

Keyword(s):

Theoretical Study ◽

Effect Of Solvent

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Ionic interactions. Part 1.—Theoretical study of effect of solvent on electron spin density distribution of various benzosemiquinone radical ions

Transactions of the Faraday Society ◽

10.1039/tf9686402593 ◽

1968 ◽

Vol 64 (0) ◽

pp. 2593-2604 ◽

Cited By ~ 12

Author(s):

T. A. Claxton ◽

D. McWilliams

Keyword(s):

Density Distribution ◽

Spin Density ◽

Electron Spin ◽

Theoretical Study ◽

Spin Density Distribution ◽

Ionic Interactions ◽

Radical Ions ◽

Electron Spin Density ◽

Effect Of Solvent

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Theoretical study on the effect of solvent and intermolecular fluctuations in proton transfer reactions: General theory

10.1063/1.1764291 ◽

2004 ◽

Author(s):

Nobuhiko Kato

Keyword(s):

General Theory ◽

Proton Transfer ◽

Theoretical Study ◽

Transfer Reactions ◽

Effect Of Solvent ◽

Proton Transfer Reactions

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Effect of solvent on the photophysical properties of isoxazole derivative of curcumin: A combined spectroscopic and theoretical study

Journal of Photochemistry and Photobiology A Chemistry ◽

10.1016/j.jphotochem.2021.113164 ◽

2021 ◽

Vol 410 ◽

pp. 113164

Author(s):

Manisha Sharma ◽

Uttam Pal ◽

Mamta Kumari ◽

Damayanti Bagchi ◽

Swati Rani ◽

...

Keyword(s):

Theoretical Study ◽

Photophysical Properties ◽

Effect Of Solvent ◽

Isoxazole Derivative

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Solvation of Uranyl(II) and Europium(III) Cations and Their Chloro Complexes in a Room-Temperature Ionic Liquid. A Theoretical Study of the Effect of Solvent “Humidity”

Inorganic Chemistry ◽

10.1021/ic049386v ◽

2004 ◽

Vol 43 (19) ◽

pp. 5891-5901 ◽

Cited By ~ 64

Author(s):

Alain Chaumont ◽

Georges Wipff

Keyword(s):

Ionic Liquid ◽

Room Temperature ◽

Theoretical Study ◽

Room Temperature Ionic Liquid ◽

Chloro Complexes ◽

Effect Of Solvent

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

Chemical Physics ◽

10.1016/j.chemphys.2018.02.021 ◽

2018 ◽

Vol 504 ◽

pp. 13-21 ◽

Cited By ~ 4

Author(s):

Priyanka Patel ◽

Sudheer Lingayat ◽

Nitin Gulvi ◽

Purav Badani

Keyword(s):

Sodium Borohydride ◽

Theoretical Study ◽

Effect Of Solvent ◽

Counter Ion

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The effect of cardiac output changes on end-expired volatile anaesthetic concentrations - a theoretical study

Anaesthesia ◽

10.1046/j.1365-2044.2001.02212.x ◽

2001 ◽

Vol 56 (11) ◽

pp. 1034-1040 ◽

Cited By ~ 11

Author(s):

R. R. Kennedy ◽

A. B. Baker

Keyword(s):

Cardiac Output ◽

Theoretical Study ◽

Volatile Anaesthetic

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Theoretical study of ground and excited state potential energy surfaces for the Ca + -H 2 complex

Molecular Physics ◽

10.1080/002689700162414 ◽

2000 ◽

Vol 98 (7) ◽

pp. 419-427 ◽

Cited By ~ 1

Author(s):

E. Czuchaj, M. Krosnicki, H. Stoll

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

State Potential ◽

Energy Surfaces

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RESEARCH NOTE Theoretical study of the CH3 + NS and related reactions: mechanism of HCN formation

Molecular Physics ◽

10.1080/002689799164261 ◽

1999 ◽

Vol 96 (12) ◽

pp. 1817-1822

Author(s):

TRUNG NGOC LE, LOC THANH NGUYEN, MINH THO

Keyword(s):

Theoretical Study ◽

Research Note ◽

Reactions Mechanism

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