title: How many methyl groups in [{(eta5-C5Me(n)H5-n)2Zr}(2)(mu2,eta2,eta2-N2)] are needed for dinitrogen hydrogenation? A theoretical study.
authors.affiliation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA.
authors.forename: Petia
authors.initials: P
authors.lastname: Bobadova-Parvanova
authors.forename: Qinfang
authors.initials: Q
authors.lastname: Wang
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma
authors.forename: Djamaladdin G
authors.initials: DG
authors.lastname: Musaev
mesh_terms: D006865:Hydrogenation; D008956:Models, Chemical; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*; D009942:Organometallic Compounds / Q000138:chemical synthesis* / Q000737:chemistry; D013237:Stereoisomerism; D015040:Zirconium / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D015040:Zirconium; D009584:Nitrogen