New insights into the insertion reactions of germylenoid H2GeLiF with RH (R = F, OH, NH2)
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2626-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2626-0 | ||
| 245 | 0 | 0 | |a New insights into the insertion reactions of germylenoid H2GeLiF with RH (R = F, OH, NH2) |h [Elektronische Daten] |c [Bingfei Yan, Wenzuo Li, Cuiping Xiao, Zhenbo Liu, Qingzhong Li, Jianbo Cheng] |
| 520 | 3 | |a In the present work, a new pathway of the insertion reactions of H2GeLiF with RH (R = F, OH, NH2) was investigated using DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces in the reactions were optimized at the B3LYP/6-311 + G (d, p) level and then the single-point energies were calculated at the QCISD/6-311++G (d, p) level. The calculated results indicated that the initial step of all the reactions is the isomerization of the p-complex structure to a three-membered-ring structure. After isomerization, the insertion reactions of three-membered-ring H2GeLiF with RH (R = F, OH, NH2) take place. The QCISD/6-311++G (d, p)//B3LYP/6-311 + G (d, p) calculated potential energy barriers of the three reactions were 89.77, 137.40, and 167.45kJmol−1, respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F > H-OH > H-NH2. Compared with the direct insertion reactions of H2GeLiF with RH (R = F, OH, NH2), the two-step insertions have lower activation barriers and should be more favorable. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a H2GeLiF |2 nationallicence | |
| 690 | 7 | |a RH (R = F, OH, NH2) |2 nationallicence | |
| 690 | 7 | |a Insertion reaction |2 nationallicence | |
| 690 | 7 | |a B3LYP |2 nationallicence | |
| 690 | 7 | |a QCISD |2 nationallicence | |
| 700 | 1 | |a Yan |D Bingfei |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Wenzuo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 700 | 1 | |a Xiao |D Cuiping |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 700 | 1 | |a Liu |D Zhenbo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 700 | 1 | |a Li |D Qingzhong |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 700 | 1 | |a Cheng |D Jianbo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-6 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2626-0 |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/s00894-015-2626-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yan |D Bingfei |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Wenzuo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xiao |D Cuiping |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Zhenbo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Qingzhong |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cheng |D Jianbo |u The Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Yantai University, 264005, Yantai, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-6 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||