Electrostatic, sequential bond energies and structures of Li+·(N2)n complexes: computational study
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The MP2 and CCSD calculations of the geometries and binding energies of the Li+·(N2)n (n = 1–4) complexes are obtained. The potential energy surface showed that these complexes exhibit one minimum state and one transition state. The mono- and di-ligated complexes exhibit linear configurations with a binding energy of 11.1 and 21.2 kcal mol−1, respectively. Trigonal planar and tetrahedral configurations are obtained for tri- and tetra-ligated complexes, respectively. The computed sequential bond dissociation energies (BDEs) of Li+·(N2)n (n = 1–4) complexes are also calculated in which the mono-ligated complex has the largest BDE value. The obtained trend is mainly dependent on the variation in the ion-quadrupole interaction of these ion complexes. These calculations predict that these complexes are of purely electrostatic nature.
KeywordsNon-covalent interaction CCSD method Bond dissociation energy Lithium ion complexes N2 molecule
JND gratefully acknowledges the financial support of the Deanship of the Scientific Research of the Hashemite University (Jordan).
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Conflict of interest
The authors declare that they have no conflict of interest.
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- 15.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, PMW G, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, revision B.05. Gaussian, Inc, PittsburghGoogle Scholar
- 22.Laidler KJ, Meiser JH (1999) Physical chemistry, 3rd edition, Houghton Mifflin, USA, pp 825–826Google Scholar