Calculation of molecular and atomic volumes and surfaces

Shilnikov, V. I.; Кузьмин, В. С.; Struchkov, Yu. T.

doi:10.1007/bf00753528

Cited by 3 publications

(2 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For the only compound 8 that was investigated by experiment (X-ray study) to determine the possible factors which caused the most dense packing of molecules in crystals and in order to discriminate between the purely molecular and crystal-packing effects for more precise geometry calculations of other compounds, we used molecular volumes that had been calculated using the program CALCVOL (12) . The following van der Waals radii were used: 1.16, 1.71, 1.50, 1.29, 1.4 A Ê for H, C, N, O and F atoms, respectively.…”

Section: Calculation Of Propertiesmentioning

confidence: 99%

Synthesis and Calculation of Properties of N-Difluoroaminoazoles, the Novel Type of Energetic Materials

Далингер

Vinogradov

Шевелев

et al. 1998

Propellants, Explosives, Pyrotechnics

View full text Add to dashboard Cite

A novel class of energetic materials, N-di¯uoroaminonitroazoles was synthesized. One molecule of these compounds contains simultaneously a nitro group and di¯uoroamine one. A method of synthesizing N-di¯uoroaminonitroazoles incorporates the interaction of N-unsubstituted nitroazoles with O-¯uorosulfonyl-N,N-di¯uorohydroxylamine (F 2 NOSO 2 F) in the presence of bases.To estimate possible prospects of these compounds, energy content, molecular crystal density, some parameters of detonation and combustion were calculated using some well-known methods of computational chemistry, as well as some of our original schemes. In addition, thermostability (by the DTA method) and density were identi®ed experimentally for a cross-section row of the studied compounds. The reasons for relatively low stability of this type of substances were given.

show abstract

Section: Calculation Of Propertiesmentioning

confidence: 99%

Synthesis and Calculation of Properties of N-Difluoroaminoazoles, the Novel Type of Energetic Materials

Далингер

Vinogradov

Шевелев

et al. 1998

Propellants, Explosives, Pyrotechnics

View full text Add to dashboard Cite

show abstract

“…The values 1.75 and 1.17 Å were used as the radii of carbon and hydrogen atoms, respectively. 6 The effective boundary of separation is introduced as a smoothed surface covering the solute molecule and limiting volume inaccessible to solvent molecules. 7 The energy of the molecular interaction was calculated based on the atom-atomic assumption; interatomic potentials were used in the Buckingham-Corner form 3 where C 1 and C 2 are the parameters of attraction forces; B and q are the parameters of repulsion forces.…”

mentioning

confidence: 99%

The potential of a molecular surface in intermolecular interactions

Lekomtsev

Чернышев

2003

Mendeleev Communications

View full text Add to dashboard Cite

A Proposal for the Revision of Molecular Boundary Typology

Kim

Won

Bhak

2010

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

Molecular shape is essential in understanding molecular function, and understanding molecular shape requires definition of molecular boundaries. In this paper, we review the conceptual evolution of three molecular boundary types: the van der Waals surface, the Connolly surface, and the Lee-Richards (accessible) surface. Then, we point out the confusion among the names of these surfaces existing in the literature. Since it is desirable to have a well-defined terminology in a discipline, we propose the standard names of the three molecular boundary types and their corresponding volumes in order to maximize consistency among researchers, respect the first individual who defined or computed a surface type, and promote collaboration between biologists and geometers.

show abstract

Calculation of molecular and atomic volumes and surfaces

Cited by 3 publications

References 10 publications

Synthesis and Calculation of Properties of N-Difluoroaminoazoles, the Novel Type of Energetic Materials

Synthesis and Calculation of Properties of N-Difluoroaminoazoles, the Novel Type of Energetic Materials

The potential of a molecular surface in intermolecular interactions

A Proposal for the Revision of Molecular Boundary Typology

Contact Info

Product

Resources

About