Benchmark thermodynamic properties of methylanisoles: Experimental and theoretical study

Benchmark thermochemistry of methylbenzonitriles: Experimental and theoretical study

“…This is contrary to the reasonable expectation of destabilization due to close proximity of an electron donating (CH 3 ) and electron withdrawing group (CN). We have previously observed the same phenomena when CH 3 O and CH 3 substituents are in 1,2-position on the benzene ring [9]. One could posit that this weak stabilization could be due to very weak intramolecular hydrogen bonding.…”

“…We have previously stated that accurate standard molar enthalpy of formation data in the solid or liquid phase can be obtained by combining high-level quantum chemistry gas-phase enthalpy of formation values with experimentally determined enthalpies of vaporization [9,10].…”

“…Furthermore, benchmark quality thermochemical data are crucial for the testing of high-accuracy ab initio methods. This is particularly relevant since these theoretical gas-phase data, together with experimental phase change values, can now be used in the determination of condensed phase properties [9,10].…”

Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

“…In order to complete possible variety of pairwise interactions of the methyl, methoxy, and carboxyl substituents, we also calculated in Table 8 the energetics of ortho-, meta-, and parapairwise interactions of the methyl-and methoxy-substituents, using our thermochemical data on methylanisoles (see Table S4) published just recently [51]. Except for the 2-methoxybenzoic acid, the agreement between the experimental and theoretical Destabilization in the 2-methylbenzoic acid due to the ortho-interaction of CH 3 and COOH substituents was already lower (6.6 kJ·mol -1 ).…”

Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study

“…The modern high-level quantum-chemical (QC) calculations provide a valuable tool to test experimental and theoretical results for the mutual consistency [32][33]. We have used the composite method G3MP2 for calculation of the gaseous enthalpies of formation of alkoxybenzoic acids for comparison with the experimental data.…”