caa a22 4500 605512299 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2795-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2795-x Simultaneous interactions of pyrimidine ring with BeF2 and BF3 in BeF2⋅⋅⋅X-Pyr⋅⋅⋅BF3 complexes: non-cooperativity [Elektronische Daten] [Saber Ghafari, Alireza Gholipour] We investigated the mutual interplay between beryllium and boron bonds in the BeF2⋅⋅⋅X−Pyr⋅⋅⋅BF3 complexes (X = CN, F, Cl, Br, H, CH3, OH and NH2, where Pyr and ⋅⋅⋅ denote pyrimidine ring and beryllium and boron bonds, respectively) at the M06-2X/aug-cc-pVDZ level of theory. The results indicate that non-cooperative effects are observed when the two kinds of noncovalent interactions beryllium and boron bonds coexist in the complexes. These effects were studied in terms of the energetic and geometric features of the complexes. Atoms in molecules (AIM) and natural bond orbital (NBO) analyses were also performed to unveil the mechanism of these interactions in the title complexes. The electron-withdrawing/donating substituents decrease/increase the magnitude of the binding energies compared to the unsubstituted BeF2⋅⋅⋅X-Pyr⋅⋅⋅BF3 (X = H) complex. The Esynvalues are in agreement with the geometric features of the complexes. The results stress the importance of the mutual effects between noncovalent interactions involving aromatic systems. Springer-Verlag Berlin Heidelberg, 2015 Mutual interplay nationallicence Non-cooperative effects nationallicence Atoms in molecules nationallicence Natural bond orbital nationallicence Ghafari Saber Young Researchers and Elite Club, Shahreza Branch, Islamic Azad University, Shahreza, Iran aut Gholipour Alireza Young Researchers and Elite Club, Khoramabad Branch, Islamic Azad University, Khoramabad, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-7 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2795-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2795-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ghafari Saber Young Researchers and Elite Club, Shahreza Branch, Islamic Azad University, Shahreza, Iran aut NATIONALLICENCE 700 1- Gholipour Alireza Young Researchers and Elite Club, Khoramabad Branch, Islamic Azad University, Khoramabad, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-7 1610-2940 21:10<1 2015 21 894