naa a22 4500 510733816 CHVBK 20180411083002.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s12039-013-0453-3 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0453-3 Adsorption of parent nitrosamine on the nanocrystaline M-ZSM-5 zeolite: A density functional study [Elektronische Daten] [HOSSEIN ROOHI, MAHJOUBEH JAHANTAB] The adsorption of parent nitrosamine (NA) on the Brønsted acid sites of M-ZSM-5 (M = H, Li and Na) zeolites have been investigated via the utilization of 10T cluster model by density functional calculations, at the B3LYP/6-311+ +G(d,p) level. Two A and B complexes with two types O(N)⋯M and NH⋯OZ interactions were predicted from adsorption of nitrosamine on the M-zeolite clusters. The comparison of interaction energies shows that the order of energies for adsorption of NA on the Brønsted acid site of M-ZSM-5 is Na < Li < H for the A complexes and Li < H for the B complexes. The calculated adsorption enthalpy of NA on the Brønsted acid site of 10T cluster of M-ZSM-5 catalyst ranges from − 14.41 to − 52.95 kJ/mol. The acid strength of H-ZSM-5 was found to exceed those of the corresponding to the alkali metal ion-exchanged zeolites. The results reveal that the interaction between hydrogen of NA and OZ of framework is weaker than O(N)⋯M one. The NH⋯OZ and O(N)⋯HZ hydrogen bonds in these complexes are electrostatic and partially covalent in nature, respectively. The results of natural bond orbital (NBO) analysis showed that charge transfer occurs from NA to M-zeolite cluster. Graphical Abstract The adsorption of parent nitrosamine (NA) on the Brønsted acid sites of M- ZSM-5 (M = Li and Na) zeolites have been investigated via utilization of 10T cluster model by density functional calculations, at the B3LYP/6-311+ +G(d,p) level. Indian Academy of Sciences, 2013 Adsorption nationallicence 10T cluster model nationallicence nitrosamine-M-zeolite complexes nationallicence NBO nationallicence AIM nationallicence ROOHI HOSSEIN Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut JAHANTAB MAHJOUBEH Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1607-1618 0974-3626 125:6<1607 2013 125 12039 https://doi.org/10.1007/s12039-013-0453-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0453-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- ROOHI HOSSEIN Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut NATIONALLICENCE 700 1- JAHANTAB MAHJOUBEH Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/6(2013-11-01), 1607-1618 0974-3626 125:6<1607 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer