Academic Journal
Gas-phase reactions between diborane and carbon monoxide: A theoretical study
| Τίτλος: | Gas-phase reactions between diborane and carbon monoxide: A theoretical study |
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| Συγγραφείς: | Hu, SW, Wang, Y, Wang, XY, Chu, TW, Liu, XQ |
| Συνεισφορές: | Hu, SW (reprint author), Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China., Peking Univ, Coll Chem & Mol Engn, Dept Appl Chem, Beijing 100871, Peoples R China. |
| Πηγή: | SCI ; EI |
| Στοιχεία εκδότη: | journal of physical chemistry a |
| Έτος έκδοσης: | 2003 |
| Συλλογή: | Peking University Institutional Repository (PKU IR) / 北京大学机构知识库 |
| Θεματικοί όροι: | CARBOXYLIC ESTERS, ALDOL REACTION, AB-INITIO, BORANE, DERIVATIVES, REDUCTIONS, REACTIVITY, ABINITIO, REAGENTS, ATOMS |
| Περιγραφή: | Experimentally, gas-phase reactions between diborane (B2H6) and carbon monoxide (CO) produce borane carbonyl (BH3CO) and a less volatile material. To elucidate the unknown part of the products, we investigated the reactions of the B2H6:CO = 1:1 system using ab initio calculations at the MP2/6-311++g** level. Within the energy range of 120 kcal/mol, we located 41 minimum and 35 transition states on the potential energy surface. Among the intermediates and products, BH2OBHCH3 is thermodynamically most stable. Its formation releases energy of 64.59 kcal/mol and requires an activation energy of 36.20 kcal/mol at the rate-limiting step. On the contrary, the initially formed BH3CO + BH3 absorbs 14.75 kcal/mol of energy and requires 19.53 kcal/mol of activation energy. The results indicate that B2H6 can act as a reducing agent to hydrogenate CO at thermal equilibrium, whereas the formation of dative complex BH3CO is kinetically favored. Theoretically, several products containing boron, hydrogen, carbon, and oxygen can be isolated. ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; SCI(E) ; EI ; 1 ; ARTICLE ; 46 ; 9974-9983 ; 107 |
| Τύπος εγγράφου: | journal/newspaper |
| Γλώσσα: | English |
| Relation: | 1008918; https://hdl.handle.net/20.500.11897/151628; WOS:000186574600028 |
| DOI: | 10.1021/jp035875p |
| Διαθεσιμότητα: | https://hdl.handle.net/20.500.11897/151628 https://doi.org/10.1021/jp035875p |
| Αριθμός Καταχώρησης: | edsbas.F480AF4F |
| Βάση Δεδομένων: | BASE |
| DOI: | 10.1021/jp035875p |
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