Water-assisted isomerization of the [H, C, N, O] system
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2628-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2628-y | ||
| 245 | 0 | 0 | |a Water-assisted isomerization of the [H, C, N, O] system |h [Elektronische Daten] |c [Jia Cao, Zhi Wang, Lou Gao, Feng Fu] |
| 520 | 3 | |a Ten minima of [H, C, N, O] isomers were investigated in gas phase and water solution using the polarizable continuum model at the CCSD(T)//M06-2X/6-311 + G(3df,2p) level of theory. The results show that the stability order of all isomers in water solution is HNCO > HOCN > HCNO > HONC > Y-OC(H)N > cycl-OCN(H)-a ≈ cycl-OCN(H)-b > cycl-NCO(H) > HNOC > HCON, i.e., the same as that in the gas phase. Potential energy surfaces of [H, C, N, O] system isomerization were constructed in gas phase and in water solution, showing that the isomerization of [H, C, N, O] isomers in gas phase is unfavorable because of the high barrier height. Interestingly, although the water solvent has alittle impact on the isomeric mechanism, water molecules (H2O)n(n = 1-3) acting as catalyst dramatically lower the barrier height in the hydrogen transfer processes (HCNO → HONC, HNCO → HOCN, and HCON → HNOC). Water is the most abundant compound in the interstellar area. These results give new insight into the mechanism of [H, C, N, O] system isomerization in interstellar gas. Enthalpies of formation of the isomers were predicted at the CBS-QB3, G4MP2 and W1U levels. Graphical Abstract Electron location function (ELF) maps of species in the isomerization from HCNO to HONC at the M06-2X/6-311+G(3df,2p) level. Regions of greatest and smallest localization electron densityare colored red and blue, respectively | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a [H, C, N, O] isomers |2 nationallicence | |
| 690 | 7 | |a Isomeric mechanism |2 nationallicence | |
| 690 | 7 | |a Water-assisted |2 nationallicence | |
| 700 | 1 | |a Cao |D Jia |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | |
| 700 | 1 | |a Wang |D Zhi |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | |
| 700 | 1 | |a Gao |D Lou |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | |
| 700 | 1 | |a Fu |D Feng |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2628-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2628-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cao |D Jia |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Zhi |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gao |D Lou |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fu |D Feng |u College of Chemistry and Chemical Engineering, Yan'an University, 716000, Shaanxi, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||