Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1733-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1733-4 | ||
| 245 | 0 | 0 | |a Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme |h [Elektronische Daten] |c [Md Rashid, Soo Cho, Tae Choi, Cheol Choi] |
| 520 | 3 | |a Heats of formation (∆H f ) of various nitro-substituted azoles were predicted by Gaussian-4 MP2 combining with systematic fragmentation method (SFM), G4MP2-SFM. The overall mean absolute deviations and root-mean-square deviations of the particular opt-G4SFM(1,2) scheme are 2.0 and 2.6kcal/mol, respectively, on the predictions of 48 molecules. Overall, each additional nitrogen in the azole ring increases ∆H f by 10-30kcal/mol. While the effect of the NO2 substitution to carbon (NO2(C)) is minor, that to nitrogen (NO2(N)) increases ∆H f by 15-32kcal/mol. In addition, we found that second-neighbor contribution is also significant for nonbonding interactions between NO2 groups, which increase ∆H f by 3-4kcal/mol. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Heat of formation |2 nationallicence | |
| 690 | 7 | |a Azoles |2 nationallicence | |
| 690 | 7 | |a G4MP2-SFM |2 nationallicence | |
| 690 | 7 | |a Nonbonded interactions |2 nationallicence | |
| 700 | 1 | |a Rashid |D Md |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, South Korea |4 aut | |
| 700 | 1 | |a Cho |D Soo |u Institute of Defense Advanced Technology Research, Agency for Defense Development (ADD), Daejeon, South Korea |4 aut | |
| 700 | 1 | |a Choi |D Tae |u Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, South Korea |4 aut | |
| 700 | 1 | |a Choi |D Cheol |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, South Korea |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-11 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1733-4 |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/s00214-015-1733-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rashid |D Md |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, South Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cho |D Soo |u Institute of Defense Advanced Technology Research, Agency for Defense Development (ADD), Daejeon, South Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Choi |D Tae |u Department of Chemical Engineering Education, Chungnam National University, 305-764, Daejeon, South Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Choi |D Cheol |u Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, 702-701, Taegu, South Korea |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-11 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||