ChemInform Abstract: Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State - An Experimental and Theoretical Study.

ChemInform ◽  
2010 ◽  
Vol 33 (5) ◽  
pp. no-no
Author(s):  
Jose-Luis M. Abboud ◽  
Concepcion Foces-Foces ◽  
Rafael Notario ◽  
Rostislav E. Trifonov ◽  
Anna P. Volovodenko ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study

Cation–π Interaction of the Univalent Silver Cation with [2.2.2]Paracyclophane in the Gas Phase and in the Solid State: Experimental and Theoretical Study

2018 ◽  
Vol 30 (1) ◽  
pp. 53-60
Author(s):  
Blanka Klepetářová ◽  
Emanuel Makrlík ◽  
David Sýkora ◽  
Stanislav Böhm ◽  
Magdalena Kvíčalová ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study ◽  
Silver Cation

A theoretical study of gas-phase and solid-state Hg(CF3)2

2000 ◽  
Vol 598 (2) ◽  
pp. 374-380 ◽  
Author(s):  
Meng-Sheng Liao ◽  
Song-Ping D Huang
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study

Experimental and theoretical study on cation-π interaction of the univalent silver cation with [7]helicene in the gas phase and in the solid state

2015 ◽  
Vol 635 ◽  
pp. 355-359 ◽  
Author(s):  
Emanuel Makrlík ◽  
Blanka Klepetářová ◽  
David Sýkora ◽  
Stanislav Böhm ◽  
Petr Vaňura ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study ◽  
Silver Cation

Experimental and theoretical study on cation-π interaction of the univalent silver cation with pyrene in the gas phase and in the solid state

2018 ◽  
Vol 477 ◽  
pp. 165-171
Author(s):  
Blanka Klepetářová ◽  
Magdalena Kvíčalová ◽  
David Sýkora ◽  
Emanuel Makrlík ◽  
Petr Vaňura
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study ◽  
Silver Cation

The Structure of Two 1-(Nitrophenyl)-Δ2-pyrazolines: a Crystallographic and Theoretical Study

2004 ◽  
Vol 57 (11) ◽  
pp. 1103 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Ibon Alkorta ◽  
Nadine Jagerovic ◽  
José Elguero
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Gas Phase ◽  
Density Functional ◽  
Theoretical Study ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
Steric Effects ◽  
Functional Theory ◽  
Crystal And Molecular Structures

The crystal and molecular structures of two nitrophenylpyrazolines have been determined. The geometries have been used as starting geometries for density functional theory (DFT) calculations. The differences in conformation between both molecules and between the solid state and gas phase are explained in terms of steric effects. An attractive intramolecular N···N interaction between the nitro group and the pyrazoline N2 nitrogens has been found. Absolute shieldings have been calculated (GIAO) and compared with experimental 1H and 13C chemical shifts.

Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical Study

2001 ◽  
Vol 2001 (16) ◽  
pp. 3013 ◽  
Author(s):  
José-Luis M. Abboud ◽  
Concepción Foces-Foces ◽  
Rafael Notario ◽  
Rostislav E. Trifonov ◽  
Anna P. Volovodenko ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study

Photoelectron Spectroscopy and Theoretical Study of AlnC5-/0 (n = 1-5) clusters: Structural Evolution, Relative Stability of Star-Like Cluster, and Planar Tetracoordinate Carbon Structure

2021 ◽  
Author(s):  
Chao-Jiang Zhang ◽  
Peng Wang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Weijun Zheng
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Theoretical Study ◽  
Structural Evolution ◽  
Carbon Structure ◽  
Anion Photoelectron Spectroscopy

The AlnC5- (n = 1-5) clusters were detected in the gas-phase and were investigated by mass-selected anion photoelectron spectroscopy. The structures of AlnC5-/0 (n = 1-5) were explored by theoretical...

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