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a computational investigation on the stability and properties of the various isomers of b7- anion
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نویسنده
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hajhoseinzadeh karim ,ghiasi reza ,marjani azam
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منبع
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journal of medicinal and pharmaceutical chemistry research - 2020 - دوره : 2 - شماره : 1 - صفحه:78 -86
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چکیده
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In the present study, the stability of seven and six-membered isomers of b7 anion were considered in the triplet and singlet states at the m062x/6-311+g(d,p) level of the theory. the frontier orbital energy and homo-lumo gaps of these isomers were calculated. a vibrational analysis performed at each stationary point was confirmed as a minimum energy. natural bond orbital (nbo) and quantum theory of atoms in molecules (qtaim) analyses were employed for illustration of the b-b bonds in the most stable isomer of b7 - anion. aromaticity of this structure was studied in terms of the calculated nucleus independent chemical shift (nics) values.
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کلیدواژه
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b7- anion ,nucleus independent chemical shift (nics) ,quantum theory of atoms in molecules (qtaim) ,natural bond analysis (nbo)
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آدرس
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islamic azad university, arak branch, faculty of science, department of chemistry, iran, islamic azad university, east tehran branch, faculty of science, department of chemistry, iran, islamic azad university, arak branch, faculty of science, department of chemistry, iran
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Authors
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