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- W3089982008 abstract "The present work utilizes density functional theory (DFT) calculations to study the influence of cation–π interactions on the electronic properties of the complexes formed by Altretamine [2,4,6-tris(dimethylamino)-1,3,5-triazine], an anticancer drug, with mono- and divalent (Li + , Na + , K + , Be 2+ , Mg 2+ and Ca 2+ ) metal cations. The structures were optimized with the M06-2X method and the 6-311++G(d,p) basis set in the gas phase and in solution. The theory of `Atoms in Molecules' (AIM) was applied to study the nature of the interactions by calculating the electron density ρ( r ) and its Laplacian at the bond critical points. The charge-transfer process during complexation was evaluated using natural bond orbital (NBO) analysis. The results of DFT calculations demonstrate that the strongest/weakest interactions belong to Be 2+ /K + complexes. There are good correlations between the achieved densities and the amounts of charge transfer with the interaction energies. Finally, the stability and reactivity of the cation–π interactions can be determined by quantum chemical computation based on the molecular orbital (MO) theory." @default.
- W3089982008 created "2020-10-08" @default.
- W3089982008 creator A5015702600 @default.
- W3089982008 creator A5091559443 @default.
- W3089982008 date "2020-09-28" @default.
- W3089982008 modified "2023-10-17" @default.
- W3089982008 title "The effect of cation–π interactions on the stability and electronic properties of anticancer drug Altretamine: a theoretical study" @default.
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- W3089982008 cites W133389798 @default.
- W3089982008 cites W1964823155 @default.
- W3089982008 cites W1967037562 @default.
- W3089982008 cites W1967706156 @default.
- W3089982008 cites W1968642986 @default.
- W3089982008 cites W1969863143 @default.
- W3089982008 cites W1969885133 @default.
- W3089982008 cites W1970469561 @default.
- W3089982008 cites W1972480980 @default.
- W3089982008 cites W1973981331 @default.
- W3089982008 cites W1974571943 @default.
- W3089982008 cites W1974625152 @default.
- W3089982008 cites W1978120392 @default.
- W3089982008 cites W1978966918 @default.
- W3089982008 cites W1979145322 @default.
- W3089982008 cites W1979858085 @default.
- W3089982008 cites W1981470146 @default.
- W3089982008 cites W1981838079 @default.
- W3089982008 cites W1983275807 @default.
- W3089982008 cites W1983436447 @default.
- W3089982008 cites W1984549819 @default.
- W3089982008 cites W1985026342 @default.
- W3089982008 cites W1988640048 @default.
- W3089982008 cites W1992198727 @default.
- W3089982008 cites W1999797546 @default.
- W3089982008 cites W2004173742 @default.
- W3089982008 cites W2004660376 @default.
- W3089982008 cites W2011241123 @default.
- W3089982008 cites W2011722606 @default.
- W3089982008 cites W2014353678 @default.
- W3089982008 cites W2016351523 @default.
- W3089982008 cites W2020542137 @default.
- W3089982008 cites W2021681505 @default.
- W3089982008 cites W2029867653 @default.
- W3089982008 cites W2031742349 @default.
- W3089982008 cites W2032204933 @default.
- W3089982008 cites W2036503595 @default.
- W3089982008 cites W2038767330 @default.
- W3089982008 cites W2038780351 @default.
- W3089982008 cites W2040461080 @default.
- W3089982008 cites W2047514068 @default.
- W3089982008 cites W2048631643 @default.
- W3089982008 cites W2051469879 @default.
- W3089982008 cites W2054525948 @default.
- W3089982008 cites W2054789208 @default.
- W3089982008 cites W2065473347 @default.
- W3089982008 cites W2067219399 @default.
- W3089982008 cites W2076231220 @default.
- W3089982008 cites W2078174284 @default.
- W3089982008 cites W2078626413 @default.
- W3089982008 cites W2079604571 @default.
- W3089982008 cites W2081504104 @default.
- W3089982008 cites W2083039335 @default.
- W3089982008 cites W2084356133 @default.
- W3089982008 cites W2089962804 @default.
- W3089982008 cites W2092471335 @default.
- W3089982008 cites W2092924776 @default.
- W3089982008 cites W2093340456 @default.
- W3089982008 cites W2095556314 @default.
- W3089982008 cites W2098969807 @default.
- W3089982008 cites W2102725767 @default.
- W3089982008 cites W2103998081 @default.
- W3089982008 cites W2105882368 @default.
- W3089982008 cites W2109791983 @default.
- W3089982008 cites W2114838408 @default.
- W3089982008 cites W2124835719 @default.
- W3089982008 cites W2127917924 @default.
- W3089982008 cites W2148941593 @default.
- W3089982008 cites W2150195378 @default.
- W3089982008 cites W2150697053 @default.
- W3089982008 cites W2158098325 @default.
- W3089982008 cites W2160707212 @default.
- W3089982008 cites W2171445884 @default.
- W3089982008 cites W2205323164 @default.
- W3089982008 cites W2415036177 @default.
- W3089982008 cites W2517023784 @default.
- W3089982008 cites W2911261471 @default.
- W3089982008 cites W2959186242 @default.
- W3089982008 cites W4231649355 @default.
- W3089982008 cites W4246814191 @default.
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- W3089982008 doi "https://doi.org/10.1107/s2053229620012589" @default.
- W3089982008 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33016269" @default.
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