Do primary nitrosamines form and exist in the gas phase? A computational study of
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1 Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics Do primry nitrosmines form nd exist in the gs phse? A computtionl study of CH 3 NHNO nd (CH 3 ) 2 NNO. Electronic Supplementry Informtion Yizhen Tng, *1,2 Michel Hnrth, 3 Clus Jørgen Nielsen 2* 1 School of Environmentl nd municipl engineering, Qingdo Technologicl University, Fushun Rod 11. Qingdo, Shndong, P.R. Chin. 2 Centre for Theoreticl nd Computtionl Chemistry, Deprtment of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norwy. 3 Institute for Theoreticl Chemistry, Cologne University, Greinstrsse 4, Cologne, Germny. 1
2 Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics Figure S1. The optimized geometries t the B3LYP/ G(d,p), B3LYP/ug-cc-pVDZ, MP2/ G(d,p), nd MP2/ug-cc-pVDZ levels for the (CH 3 ) 2 N +NO rection. Bond distnces re in ngstrom nd bond ngles re in degrees. For SP3, the vlues re from the B3LYP/ G(d,p) nd B3LYP/ug-cc-pVDZ levels. 2
3 Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics Figure S2. The optimized geometries t the B3LYP/ G(d,p), B3LYP/ug-cc-pVDZ, MP2/ G(d,p), nd MP2/ug-cc-pVDZ levels for the CH 3 NH+NO rection. Bond distnces re in ngstrom nd bond ngles re in degrees. For SP8 the vlues re from the B3LYP/ G(d,p) nd B3LYP/ug-cc-pVDZ levels. 3
4 Tble S1. The reltive energies ( Eelec, including ZPE) nd enthlpies ( H298) t 298 K (kj mol -1 ) for the (CH3)2N + NO rection system t the vrious levels. Species B3LYP/ G(d,p) B3LYP/ug-cc-pVDZ MP2/ G(d,p) MP2/ug-cc-pVDZ G4 Eelec H298 Eelec H298 Eelec H298 Eelec H298 Eelec H298 (CH3)2N+NO HNO+CH3NCH HON+CH 3NCH HON+CH 3NCH (CH3)2NNO (CH3)2NNO SP SP SP SP Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics
5 Tble S2. The reltive energies ( Eelec, including ZPE) nd enthlpies ( H298) t 298 K (kj mol -1 ) for the CH3NH + NO rection system t the vrious levels. Species B3LYP/ G(d,p) B3LYP/ug-cc-pVDZ MP2/ G(d,p) MP2/ug-cc-pVDZ G4 Eelec H298 Eelec H298 Eelec H298 Eelec H298 Eelec H298 CH3NH+NO CH2NH +HNO CH2NH+ 1 HON CH2NH+ 3 HON syn-ch3nhno nti-ch3nhno CH3NNOH CH2NHNOH SP SP SP SP SP SP Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics
6 Tble S3. The reltive energies ( Eelec, including ZPE) nd enthlpies ( H298) t 298 K (kj mol -1 ) for the CH3NH + NO+O2 rection system t the vrious levels. Species B3LYP/ G(d,p) B3LYP/ug-cc-pVDZ MP2/ G(d,p) MP2/ug-cc-pVDZ G4 Eelec H298 Eelec H298 Eelec H298 Eelec H298 Eelec H298 CH3NH+NO+O CH2NHNO+HO CH2NH+NO+HO syn-ch3nhno+o CH2NHNOH+O SP5+O SP SP11+HO Tble S4. The verticl excittion energy TV (ev) nd oscilltor strength f (tomic units) of the (CH3)2NNO t the vrious DFT methods with the ug-cc-pvtz geometry. B3LYP BP86 X3LYP PW1PW91 PBE1PBE Stte Exp. TV f TV f TV f TV f TV f 1A A G. Geiger, H. Stfst, U. Bruehlmnn nd J. R. Huber, Chemicl Physics Letters, 1981, 79, Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics
7 Tble S5. The verticl excittion energy (in ev) of (CH3)2NNO t the B3LYP/bsis set//b3lyp/ g(d,p) geometry. Stte Exp G(d,p) cc-pvdz cc-pvtz cc-pvqz ug-cc-pvdz ug-cc-pvtz ug-cc-pvqz 1A A G. Geiger, H. Stfst, U. Bruehlmnn nd J. R. Huber, Chemicl Physics Letters, 1981, 79, Tble S6. The verticl excittion energy (ev) of the (CH3)2NNO t the vrious bsis sets with the B3LYP/bsis set//b3lyp/bsis set. Stte Exp G(d,p) cc-pvdz cc-pvtz cc-pvqz ug-cc-pvdz ug-cc-pvtz 1A A G. Geiger, H. Stfst, U. Bruehlmnn nd J. R. Huber, Chemicl Physics Letters, 1981, 79, Tble S7. The verticl excittion energy (in ev) of the (CH3)2NNO t the CASPT2 nd MR-CI methods with different bsis set. cc-pvdz cc-pvtz ug-cc-pvdz ug-cc-pvtz Stte Exp. CASPT2 MRCI CASPT2 MRCI CASPT2 MRCI CASPT2 1A A G. Geiger, H. Stfst, U. Bruehlmnn nd J. R. Huber, Chemicl Physics Letters, 1981, 79, Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics
8 Tble S8. The verticl excittion energy TV (ev) nd oscilltor strength f (tomic units) of the first excited stte (1A") of the CH3NHNO, CH3NNOH CH2NHNOH nd CH3NHNO2 t vrious DFT methods with the ug-cc-pvtz geometry. B3LYP BP86 X3LYP PW1PW91 PBE1PBE Species Stte TV f TV f TV f TV f TV f CH3NHNO 1A" A CH3NNOH 1A" A CH2NHNOH 1A" A" Tble S9. The PCM-TDDFT verticl excittion energy (ev) nd oscilltor strength (tomic units) of (CH3)2NNO, CH3NHNO, CH3NNOH, nd CH2NHNOH in vrious solvents t the B3LYP/ug-cc-pVTZ level. Species n-hexne ethnol methnol nitromethne wter gs phse TV f TV f TV f TV f TV f TV f (CH3)2NNO b 3.41 c CH3NHNO CH3NNOH CH2NHNOH From R. N. Hszeldine nd J. Jnder, Journl of the Chemicl Society, 1954, b From M. H. Plumlee nd M. Reinhrd, Environmentl Science & Technology 2007, 41 (17), c G. Geiger, H. Stfst, U. Bruehlmnn nd J. R. Huber, Chemicl Physics Letters, 1981, 79, Electronic Supplementry Mteril (ESI) for Physicl Chemistry Chemicl Physics
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