Solids modeled byab initio crystal field methods. Part 16: Anab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations

1997 ◽  
Vol 2 (1) ◽  
pp. 168-179 ◽  
Author(s):  
K. Franckaerts ◽  
A. Peeters ◽  
A. T. H. Lenstra ◽  
C. Van Alsenoy
Keyword(s):  
Solid State ◽  
Nicotinic Acid ◽  
Gas Phase ◽  
Crystal Field ◽  
Field Methods ◽  
Acid Gas

An ab-initio study of crystal field effects: solid-state and gas-phase geometry of acetamide

1989 ◽  
Vol 111 (15) ◽  
pp. 5658-5660 ◽  
Author(s):  
P. Popelier ◽  
A. T. H. Lenstra ◽  
C. Van Alsenoy ◽  
H. J. Geise
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Gas Phase ◽  
Crystal Field ◽  
Ab Initio Study ◽  
Field Effects

Spontaneous Generation of Stable Pnictinyl Radicals from “Jack-in-the-Box” Dipnictines:  A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1

2001 ◽  
Vol 123 (37) ◽  
pp. 9045-9053 ◽  
Author(s):  
Sarah L. Hinchley ◽  
Carole A. Morrison ◽  
David W. H. Rankin ◽  
Charles L. B. Macdonald ◽  
Robert J. Wiacek ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Investigation ◽  
Spontaneous Generation

Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers

2017 ◽  
Vol 139 (46) ◽  
pp. 16696-16707 ◽  
Author(s):  
Andrey A. Fokin ◽  
Tatyana S. Zhuk ◽  
Sebastian Blomeyer ◽  
Cristóbal Pérez ◽  
Lesya V. Chernish ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Interaction Effects ◽  
Dispersion Interaction ◽  
London Dispersion ◽  
Solid State Structures

ChemInform Abstract: Are the Compounds InH3 and TlH3 Stable Gas Phase or Solid State Species?

ChemInform ◽  
2010 ◽  
Vol 27 (28) ◽  
pp. no-no
Author(s):  
P. HUNT ◽  
P. SCHWERDTFEGER
Keyword(s):  
Solid State ◽  
Gas Phase

Improved synthesis and crystal structure of the parent 1,3,5-trisilacyclohexane

2016 ◽  
Vol 71 (1) ◽  
pp. 77-79 ◽  
Author(s):  
Eugen Weisheim ◽  
Hans-Georg Stammler ◽  
Norbert W. Mitzel
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Gaseous Phase ◽  
Chair Conformation ◽  
Gas Electron Diffraction ◽  
State Structure ◽  
Synthesis And Crystal Structure ◽  
Bond Lengths

AbstractThe crystal structure and an improved synthesis of 1,3,5-trisilacyclohexane are reported. The solid state structure is compared with the reported structure determined in the gas phase by gas electron diffraction (GED). 1,3,5-Trisilacyclohexane adopts a chair conformation in the solid state. The Si–C bond lengths as well as all angles of 1,3,5-trisilacyclohexane in the solid state have similar dimensions compared to the structure in the gaseous phase.

scholarly journals Utilizing the Combined Power of Theory and Experiment to Understand Molecular Structure – Solid-State and Gas-Phase Investigation of Morpholine Borane

2020 ◽  
Vol 73 (8) ◽  
pp. 794
Author(s):  
Aliyu M. Ja'o ◽  
Derek A. Wann ◽  
Conor D. Rankine ◽  
Matthew I. J. Polson ◽  
Sarah L. Masters
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Gas Phase ◽  
Hydrogen Generation ◽  
Energy Requirement ◽  
Hydrogen Release ◽  
X Ray Diffraction ◽  
Structural Variations ◽  
Dehydrogenation Reaction ◽  
Quantum Chemical Methods

The molecular structure of morpholine borane complex has been studied in the solid state and gas phase using single-crystal X-ray diffraction, gas electron diffraction, and computational methods. Despite both the solid-state and gas-phase structures adopting the same conformation, a definite decrease in the B–N bond length of the solid-state structure was observed. Other structural variations in the different phases are presented and discussed. To explore the hydrogen storage potential of morpholine borane, the potential energy surface for the uncatalyzed and BH3-catalyzed pathways, as well as the thermochemistry for the hydrogen release reaction, were investigated using accurate quantum chemical methods. It was observed that both the catalyzed and uncatalyzed dehydrogenation pathways are favourable, with a barrier lower than the B–N bond dissociation energy, thus indicating a strong propensity for the complex to release a hydrogen molecule rather than dissociate along the B–N bond axis. A minimal energy requirement for the dehydrogenation reaction has been shown. The reaction is close to thermoneutral as demonstrated by the calculated dehydrogenation reaction energies, thus implying that this complex could demonstrate potential for future on-board hydrogen generation.

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