A theoretical study of adduct formation between methanolate and Propan-2-one
Keyword(s):
Ab initio molecular orbital calculations at the STO-3G level of approximation predict that the methoxide anion bonds through its oxygen atom to form complexes with acetone in at least three different ways: (i) A tetrahedral adduct at the carbonyl carbon (ΔE -262 kJ mol-1). (ii) A hydrogen-bond complex with a single hydrogen of one methyl group (- 100 kJ mol-1). (iii) A symmetrical bidentate hydrogen-bond complex with a hydrogen from each acetone methyl group (- 143 kJ mol-1).
2001 ◽
Vol 74
(12)
◽
pp. 2421-2430
◽
2008 ◽
Vol 112
(32)
◽
pp. 9914-9920
◽
2014 ◽
Vol 87
(2)
◽
pp. 258-266
◽
2001 ◽
Vol 57
(6)
◽
pp. 850-858
◽
2000 ◽
Vol 65
(5)
◽
pp. 1552-1553
◽
1997 ◽
Vol 435
(3)
◽
pp. 219-228
◽
1997 ◽
Vol 53
(6)
◽
pp. 1017-1024
◽
Keyword(s):