Nonadditive effects in the mixed trimers of HCl and methanethiol.
Ab initio and density functional theory calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets have been performed on the HCl-CH3SH dimer and HCl-(CH3SH)2 and (HCl)2-CH3SH trimers. Structures, energetics, and infrared frequencies are calculated. The results are discussed in terms of the cooperativity effect which is a characteristic of H-bonded systems and compared to oxygen-containing analogs of the same trimers, HCl-(CH3OH)2 and (HCl)2-CH3OH, which have been published recently.
Balci
Mine
M
Department of Chemistry, Süleyman Demirel University, 32260 Isparta, Turkey.
Boylu
Ozgün
O
Uras-Aytemiz
Nevin
N
D002627:Chemistry, Physical / Q000379:methods*; D019281:Dimerization; D006851:Hydrochloric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry; D011522:Protons; D012984:Software; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics
D011522:Protons; D013438:Sulfhydryl Compounds; C005231:methylmercaptan; D013455:Sulfur; D006851:Hydrochloric Acid; D010100:Oxygen