A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative

Elusive Fluoro Sulfinyl Nitrite, FS(O)NO, Produced by Photolysis of Matrix‐isolated FS(O)2N

“…Investigations on these reactive species are further complicated by their facile rearrangement to thionitrates, R SNO 2 (nitro sulfanes), and thioperoxy nitrites, R SONO (nitrosooxy sulfanes) 1,7. The rearrangement of thionitrates according to Equation (1) was proposed to be a key process in the biotransformation of organic nitrates, R ONO 2 , to nitric oxide (NO) 7–10. Cleavage of the rather weak bonds in R S(O)–NO and R SO–NO was assumed to liberate NO radicals and provide sulfinyl [ R S(O)] or thioperoxyl (sulfenyl) radicals ( R SO),11 respectively.…”

Theoretical and computational chemistry in Spain

“…These studies cover the development and application of theoretical methods to study a wide range of relevant topics including chemical bonding [3][4][5][6], molecular structure [7][8][9][10][11][12], molecular properties [13][14][15], molecular interactions [16][17][18], reaction mechanisms [9,[19][20][21][22][23][24][25][26], catalysis [27][28][29], surface science [29][30][31][32], photochemistry [33,34], dynamics [7,[35][36][37][38][39], solvent effects [40], diffusion processes [41], and rational drug design [42], in some cases in tight collaboration with experimental groups. This diversity in covered topics implies ongoing use of almost all computational methods and tools available in the field and has moreover led to ongoing methodological developments, like those devoted to derive localization/delocalization electronic functions and indices to analyze electron correlation, bond formation and aromaticity [3]…”

“…Hybrid QM/MM strategies are used to study computationally demanding large-systems [23,27]. Reaction mechanisms are explored in several works [19][20][21][22][23][24][25][26], with, in many cases, rate constants being determined using either variational transition state theory [20,24,37] or by means of timedependent wave packet calculations [21]. The dynamical aspects of different kinds of processes [7,[35][36][37][38][39] are also considered in several studies by means of quasi-classical trajectories, ab initio molecular dynamics, and quantum dynamics.…”