Supramolecular Synthons: Validation and Ranking of Intermolecular Interaction Energies

Autor:	Angelo Gavezzotti, J. D. Dunitz
Rok vydání:	2012
Předmět:	Computational chemistry Chemistry Hydrogen bond Ab initio quantum chemistry methods Intermolecular force Binding energy Synthon Stacking Supramolecular chemistry General Materials Science General Chemistry Condensed Matter Physics Crystal engineering
Zdroj:	Crystal Growth & Design. 12:5873-5877
ISSN:	1528-7505 1528-7483
DOI:	10.1021/cg301293r
Popis:	Building upon Desiraju’s concept of a supramolecular synthon, we have calculated cohesive energies and thermal stabilities of molecular systems related to the proposed synthons. The method employed is PIXEL, which allows reliable and extensive mapping of intermolecular surfaces. Comparisons with accurate ab initio calculations are included. Stability is judged in terms of calculated binding energies and stretching vibrational amplitudes around room temperature. The list of systems treated includes carboxylic acids, amides, alcohols, N–H···N hydrogen bonds, as well as benzene stacking and several types of C–H···O interactions. Cl···Cl synthons are compared with C–H···Cl synthons. The result is a working table of absolute and relative strengths that could serve as a guideline for crystal engineering.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8ce2616c53feb9cec140c6b7feda3d59 https://doi.org/10.1021/cg301293r Zobrazit plný text záznamu