An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N

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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N Electronic Supplementary Information J. Michael Nicovich, 1 Shrila Mazumder, 1 Patrick L. Laine, 2a Paul H. Wine, 1,2* Yishen Tang, 3 Arne J. C. Bunkan, 4 and Claus J. Nielsen 4 * 1 School of Chemistry & Biochemistry, Georgia Institute of Technology, Atlanta, GA , USA. 2 School of Earth & Atmospheric Sciences, Georgia Institute of Technology, Atlanta, GA , USA. 3 School of Environmental and Municipal Engineering, Qingdao Technological University, Fushun Road Qingdao, Shandong, P.R. China. 4 Department of Chemistry, University of Oslo, P.O.Box 1033 Blindern, 0316 Oslo, Norway. Table S1. Experimental polarizabilities, α, and the first ionisation potentials, I, used for calculating capture rates. a α /Å 3 I /ev MA DMA TMA Cl a NIST Computational Chemistry Comparison and Benchmark Database. NIST Standard Reference Database Number 101, R. D. Johnson III, Release 16a, August a Present address: Portnoy Environmental Inc. (PEI), 1414 Sam Houston Parkway N., Suite170, Houston, TX 77043, USA. Page 1 of 14

2 Table S2: Kinetic Data for the reaction Cl( 2 P J ) + CH 3 NH 2 products (R1) a T P # exp b [Cl 2 CO] [Cl] 0 [CH 3 NH 2 ] max kʹ max k R1 ± 2σ c ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± ± 0.13 d ± ± ± ± 0.10 a Units are T (K); P (Torr); concentrations (10 11 cm 3 ); kʹ (s 1 ); k R1 (10 10 cm 3 molecule 1 s 1 ). b # exp number of pseudo first order Cl( 2 P J ) decay rates measured. c Uncertainties are 2σ, precision only. d Data at one temperature and pressure combined into a single linear fit. Page 2 of 14

3 Table S3: Kinetic Data for the reaction Cl( 2 P J ) + (CH 3 ) 2 NH products (R2) a T P # exp b [Cl 2 CO] [Cl] 0 [(CH 3 ) 2 NH] max kʹ max k R2 ± 2σ c ± ± ± ± 0.28 d ± ± ± ± ± 0.15 d ± ± ± ± 0.02 a Units are T (K); P (Torr); concentrations (10 11 cm 3 ); kʹ (s 1 ); k R2 (10 10 cm 3 molecule 1 s 1 ). b # exp number of pseudo first order Cl( 2 P J ) decay rates measured. c Uncertainties are 2σ, precision only. d Data at one temperature and pressure combined into a single linear fit. Table S4: Kinetic Data for the reaction Cl( 2 P J ) + (CH 3 ) 3 N products (R3) a T P # exp b [Cl 2 CO] [Cl] 0 [(CH 3 ) 3 N] max kʹ max k R3 ± 2σ c ± ± ± ± ± ± 2 26 ± ± 0.15 d ± ± ± ± ± ± ± ± 0.20 d a Units are T (K); P (Torr); concentrations (10 11 cm 3 ); kʹ (s 1 ); k R3 (10 10 cm 3 molecule 1 s 1 ). b # exp number of pseudo first order Cl( 2 P J ) decay rates measured. c Uncertainties are 2σ, precision only. d Data at one temperature and pressure combined into a single linear fit. Page 3 of 14

4 Table S5. Electronic energies of reactants, intermediates and products (/Hartree), and relative energies including Zero Point Energies and spin-orbit corrections, Δ (/kj mol -1 ), of stationary points on the potential energy surface of the CH 3 NH 2 + Cl reaction. CCSD(T)-F12a/aug-cc-pVTZ // Species MP2/cc-pVTZ MP2/cc-pVTZ CH 3 NH ( ) a Cl PRE ( ) Δ = b Δ = TSC ( ) Δ = 3.7 Δ = POST-C ( ) Δ = Δ = CH 2 NH ( ) HCl ( ) PROD-C Δ = Δ = TSN ( ) Δ = -9.1 Δ = POST-N ( ) Δ = Δ = CH 3 NH ( ) PROD-N Δ = -2.9 Δ = a Zero point energy (ZPE) in parentheses. b Energy difference incl. ZPE and spin-orbit correction in kj mol -1. Page 4 of 14

5 Table S6. Electronic energies of reactants, intermediates and products (/Hartree), and relative energies including Zero Point Energies and spin-orbit corrections, Δ (/kj mol -1 ), of stationary points on the potential energy surface of the (CH 3 ) 2 NH + Cl reaction. Species MP2/cc-pVTZ CCSD(T)-F12a/aug-cc-pVTZ // MP2/cc-pVTZ (CH 3 ) 2 NH ( ) a Cl PRE ( ) Δ = b Δ = TSC ( ) Δ = 5.2 Δ = POST-C ( ) Δ = Δ = CH 2 NHCH ( ) HCl ( ) PROD-C Δ = Δ = TSN ( ) Δ = Δ = POST-N ( ) Δ = Δ = (CH 3 ) 2 N ( ) PROD-N Δ = Δ = a Zero point energy (ZPE) in parentheses. b Energy difference incl. ZPE and spin-orbit correction in kj mol -1. Page 5 of 14

6 Table S7. Electronic energies of reactants, intermediates and products (/Hartree), and relative energies including Zero Point Energies and spin-orbit corrections, Δ (/kj mol -1 ), of stationary points on the potential energy surface of the (CH 3 ) 3 N + Cl reaction. Species MP2/cc-pVTZ CCSD(T*)-F12a/aug-cc-pVTZ // MP2/cc-pVTZ (CH 3 ) 3 N ( ) a Cl PRE ( ) Δ = b Δ = TSC ( ) Δ = Δ = POST-C ( ) Δ = Δ = (CH 3 )NCH ( ) HCl ( ) PROD-C Δ = Δ = a Zero point energy (ZPE) in parentheses. b Energy difference incl. ZPE and spin-orbit correction in kj mol -1. Page 6 of 14

7 Table S8. Cartesian coordinates of reactants, intermediates and products in the reactions between the Cl atom and CH 3 NH 2, (CH 3 ) 2 NH and (CH 3 ) 3 N. Results from MP2/cc-pVTZ calculations. Species Atom X Y Z HCl H Cl CH 3 NH 2 C H H H N H H CH 3 NH 2 *Cl Pre-reaction adduct C H H H N H H Cl CH 3 NH 2 +Cl TSC C H H H N H H Cl CH 2 NH 2 *HCl Post-reaction adduct C H H H N H H Cl Page 7 of 14

8 CH 2 NH 2 C H H N H H CH 3 NH 2 +Cl TSN C H H H N H H Cl CH 3 NH*HCl Post-reaction adduct C H H H N H H Cl CH 3 NH C H H H N H (CH 3 ) 2 NH C H H H N H C H H H Page 8 of 14

9 (CH 3 ) 2 NH*Cl Pre-reaction adduct C H H H N H Cl C H H H (CH 3 ) 2 NH+Cl TSC C H H H N H C H H H Cl CH 3 NHCH 2 *HCl Post-reaction adduct C H H H N H C H H H Cl CH 3 NHCH 2 C H H H N C H H H Page 9 of 14

10 (CH 3 ) 2 NH+Cl TSN C H H H N H Cl C H H H (CH 3 ) 2 N*HCl Post-reaction adduct C H H H N H Cl C H H H (CH 3 ) 2 N C H H H N C H H H Page 10 of 14

11 (CH 3 ) 3 N C H H H N C H H H C H H H (CH 3 ) 3 N*Cl Pre-reaction adduct N C H H H N C H H H C H H H Cl (CH 3 ) 3 N*Cl Pre-reaction adduct 3H C H H H N C H H H C H H H Cl Page 11 of 14

12 (CH 3 ) 3 N+Cl TSC C H H H N C H H H C H H H Cl (CH 3 ) 2 NCH 2 *Cl Post-reaction adduct C H H H N C H H H C H H H Cl (CH 3 ) 2 NCH 2 C H H H N C H H H C H H Page 12 of 14

13 Table S9. Calculated wave numbers (cm -1 ) of the saddle points to H-abstraction in CH 3 NH 2, (CH 3 ) 2 NH and (CH 3 ) 3 N by Cl atoms. Results from MP2/cc-pVTZ calculations. CH 3 NH 2 (CH 3 ) 2 NH (CH 3 ) 3 N TSC TSN TSC TSN TSC Page 13 of 14

14 Table S10. Calculated rate coefficients (/10-10 cm 3 molecule -1 s -1 ) and branching ratios for the Cl atom reaction with CH 3 NH 2, (CH 3 ) 2 NH and (CH 3 ) 3 N. CH 3 NH 2 (CH 3 ) 2 NH (CH 3 ) 3 N T/K k tot k C /k tot k tot k C /k tot k tot Page 14 of 14

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