S1##

Supporting Information

Effect of chemical structure of S-nitrosothiols on nitric oxide

release mediated by the copper sites of a metal organic framework

based environment

Kiara Taylor-Edinbyrd, Tanping Li and Revati Kumar*

Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803, USA

Corresponding authors: Revati Kumar (revatik@lsu.edu)

Partial charges

S1. The representative monomer clusters along with the partial charges (electron/elementary charge) for CH3SNO, CysNO, SNAC, SNAP, GSNO and ethanol. Atomic representation is as follows: carbon (cyan), oxygen (red), hydrogen (white), sulfur (yellow) and nitrogen (dark blue).#

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0.110

!0.129

0.056 !0.037

CH3SNO(

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2017

S2##

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!0.541

!0.519

0.359

0.646 !0.005 N:#!0.890(H:#0.327(

0.350

!0.044

0.012

!0.134

0.358

CysNO(

S3##

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###

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!0.136 0.039

0.063

!0.109 0.165

!0.127 !0.091

0.094

!0.239

0.215

!0.463

0.766 !0.576

0.397

SNAC(

S4##

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!0.186 0.027

0.127

0.057 0.125 !0.090

!0.598

0.178 0.645

!0.580

0.401

!0.446 !0.743

0.274

0.893

!0.084

SNAP(

S5##

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0.027

!0.184 0.052

0.332

!0.207 0.021

N:#!0.318 H:##0.287

!0.463

!0.004

0.248

0.417 !0.585

!0.657 1.102

!0.554

!0.474

0.634

!0.270

0.417

0.027

0.141

0.437 !0.568

0.655 !0.521

0.314 !0.611

0.330

GSNO(

S6##

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0.00

0.150

!0.548

0.398

Ethanol(