Title of article :
The Local Regularity of an Organic Crystal
Author/Authors :
Banaru, Alexander Moscow State University - Chemistry Faculty -1/3Lenin Hills - 119991 - Moscow, Russia , Slovokhotov, Yuri L Moscow State University - Faculty of Materials Science - 1/73 Lenin Hills - 119991 - Moscow, Russia , Gridin, Dmitry Moscow State University - Faculty of Materials Science - 1/73 Lenin Hills - 119991 - Moscow, Russia
Abstract :
In this paper the calculation of intermolecular interaction energy based onGavezzotti–Filippinisemi-empirical method was performed for the series ofα,ω-diols. Theinitialstructural data wereretrievedfrom the Cambridge Structural Database.For eachstructure,thecritical coordinationnumber and the molecular coordination number were calculated.The interrelationship between thecoordination numbers and the local regularity of a crystal wasalsodiscussed.
Keywords :
Intermolecular contact , lattice energy , space group , coordination number
Journal title :
Malaysian Journal of Chemistry
