In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

Taweetham Limpanuparb; Sopanant Datta; Kridtin Chinsukserm; Peerayar Teeraniramitr

doi:10.1016/j.dib.2020.105442

In silico geometric and energetic data of all possible simple rotamers made of non-metal elements

Data Brief. 2020 Mar 19:30:105442. doi: 10.1016/j.dib.2020.105442. eCollection 2020 Jun.

Authors

Taweetham Limpanuparb¹, Sopanant Datta¹, Kridtin Chinsukserm¹, Peerayar Teeraniramitr^{2

3}

Affiliations

¹ Mahidol University International College, Mahidol University, Salaya, Nakhon Pathom 73170, Thailand.
² Mahidol University International Demonstration School, Mahidol University, Salaya, Nakhon Pathom 73170, Thailand.
³ Faculty of Medicine Vajira Hospital, Navamindradhiraj University, Bangkok, Thailand.

Abstract

This article presents theoretical data on geometric and energetic features of halogenated rotamers of the following backbone structures, C-C, N-N, P-P, O-O, S-S, N-P, O-S, C-N, C-P, C-O, C-S, N-O, N-S, P-O and P-S. The data is considered to be comprehensive combinations of non-metal elements in the form abcx-ydef whereby a,b,c,d,e,f are halogen (fluorine to iodine), hydrogen or a lone pair and x,y are carbon, nitrogen, phosphorus, oxygen and sulfur. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 8535 non-enantiomeric structures were produced by custom-made codes in Mathematica and Q-Chem quantum chemical package. Extracted geometric and energetic data as well as raw output files, codes and scripts associated with the data production are presented in the data repository.

Keywords: Haloethanes; Relative stability; Rotamers; Steric effects.