On the possible biological relevance of HSNO isomers: a computational investigation.

@article{Ivanova2014OnTP,
  title={On the possible biological relevance of HSNO isomers: a computational investigation.},
  author={Lena V. Ivanova and Becka J Anton and Qadir K. Timerghazin},
  journal={Physical chemistry chemical physics : PCCP},
  year={2014},
  volume={16 18},
  pages={8476-86}
}
Thionitrous acid (HSNO), the smallest S-nitrosothiol, has been identified as a potential biologically active molecule that connects the biochemistries of two important gasotransmitters, nitric oxide (NO) and hydrogen sulfide (H2S). Here, we computationally explore possible isomerization reactions of HSNO that may occur under physiological conditions using high-level coupled-cluster as well as density functional theory and composite CBS-QB3 methodology calculations. Gas-phase calculations show… CONTINUE READING

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  • Av5z, Avqz

99 -3.43 -3.68 -1.71 -28.58 Cbstq+corr -1.00 -3

  • Cbsq5sp+corr
  • 99 -3.43 -3.68 -1.71 -28.58 CBSTQ+CORR -1.00 -3

Av5z -0.91 -3.07 -3.35 -1.77 -27

  • AV5Z -0.91 -3.07 -3.35 -1.77 -27

Avqz -0.93 -3.23 -3.49 -1.81 -28

  • AVQZ -0.93 -3.23 -3.49 -1.81 -28

Avtz -0.97 -3.62 -3.75 -2.21 -28

  • AVTZ -0.97 -3.62 -3.75 -2.21 -28

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