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Accurate molecular structures of small‐ and medium‐sized molecules
Author(s) -
Puzzarini Cristina
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25202
Subject(s) - biomolecule , molecule , nanotechnology , computer science , small molecule , chemistry , chemical physics , biochemical engineering , computational chemistry , materials science , engineering , biochemistry , organic chemistry
Molecular structure is one of the most relevant concepts in chemistry. It plays a central role in determining molecular and spectroscopic properties: a mandatory prerequisite for a thorough understanding of the chemical and physical properties of molecules is in fact represented by the knowledge of their geometrical structures. While in some fields a qualitative description of the molecular structure might be sufficient, in many others, like for example spectroscopy, a quantitative, and accurate determination is mandatory. Nowadays, the most advanced computational methodologies allow reliable structural predictions able to fulfil the proper accuracy requirements. This contribution provides an overview on this topic, focusing on the computational strategies that permit accurate equilibrium structure determinations for systems ranging from small molecules to medium‐sized building‐blocks of biomolecules.