title: Toward the laboratory identification of [O,N,S,S] isomers: Implications for biological NO chemistry.
abstract: Benchmark ab initio calculations are performed to investigate the stable isomers of [O,N,S,S]. These computations are carried out using coupled cluster (RCCSD(T)) and explicitly correlated coupled cluster methods (RCCSD(T)-F12). In addition to the already known cis isomer of SSNO, nine other stable forms are predicted. The most stable isomer is cis-OSNS. Nine structures are chain bent-bent with relatively large dipole moments which make them detectable, as cis-SSNO, by infrared, far-infrared, and microwave spectroscopies. We found also a C2v isomer (NS2O). Since these species are strongly suggested to play an important role as intermediates during the bioactive reaction products of the NO/H2S interaction, the rotational and vibrational spectroscopic parameters are presented to help aid the in vivo identification and assignment of these spectra. Results from this work show that [O,N,S,S] may play key roles during nitric oxide transport and deliver in biological media, as well as, provide an explanation for the weak characteristic of disulfide bridges within proteins.
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-la-Vallée, France and Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA Université de Tunis Al Manar, Tunis, Tunisia.
authors.forename: Tarek
authors.initials: T
authors.lastname: Ayari
authors.affiliation: Laboratoire de Spectroscopie Atomique, Moléculaire et Applications-LSAMA Université de Tunis Al Manar, Tunis, Tunisia.
authors.forename: Nejm-Eddine
authors.initials: NE
authors.lastname: Jaidane
authors.affiliation: Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia.
authors.forename: Muneerah Mogren
authors.initials: MM
authors.lastname: Al Mogren
authors.affiliation: Department of Chemistry and Department of Earth and Atmospheric Sciences, Purdue University, West Lafayette, Indiana 47906, USA.
authors.forename: Joseph S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-la-Vallée, France.
authors.forename: Majdi
authors.initials: M
authors.lastname: Hochlaf
mesh_terms: D003198:Computer Simulation; D006862:Hydrogen Sulfide / Q000737:chemistry; D007536:Isomerism; D008956:Models, Chemical; D009569:Nitric Oxide / Q000737:chemistry*; D013057:Spectrum Analysis / Q000379:methods*
chemical_list: D009569:Nitric Oxide; D006862:Hydrogen Sulfide