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• W2076397607 endingPage "12539" @default.
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• W2076397607 abstract "o-(N,N-Dialkylaminomethyl)arylboronate systems are an important class of compounds in diol-sensor development. We report results from a computational investigation of fourteen o-(N,N-dialkylaminomethyl)arylboronates using second-order Møller-Plesset (MP2) perturbation theory. Geometry optimizations were performed at the MP2/cc-pVDZ level and followed by single-point calculations at the MP2/aug-cc-pVDZ(cc-pVTZ) levels. These results are compared to those from density functional theory (DFT) at the PBE1PBE(PBE1PBE-D)/6-311++G(d,p)(aug-cc-pVDZ) levels, as well as to experiment. Results from continuum PCM and CPCM solvation models were employed to assess the effects of a bulk aqueous environment. Although the behavior of o-(N,N-dialkylaminomethyl) free acid and ester proved to be complicated, we were able to extract some important trends from our calculations: (1) for the free acids the intramolecular hydrogen-bonded B-O-H···N seven-membered ring conformers 12 and 16 are found to be slightly lower in energy than the dative-bonded N→B five-membered ring conformers 10 and 14 while conformers 13 and 17, with no direct boron-nitrogen interaction, are significantly higher in energy than 12 and 16; (2) for the esters where no intramolecular B-O-H···N bonded form is possible, the N→B conformers 18 and 21 are significantly lower in energy than the no-interaction forms 20 and 23; (3) H(2)O insertion reactions into the N→B structures 10, 14, 18, and 21 leading to the seven-membered intermolecular hydrogen-bonded B···OH(2)···N ring structures 11, 15, 19, and 22 are all energetically favorable." @default.
• W2076397607 created "2016-06-24" @default.
• W2076397607 creator A5003385410 @default.
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• W2076397607 creator A5083512162 @default.
• W2076397607 date "2010-11-05" @default.
• W2076397607 modified "2023-10-13" @default.
• W2076397607 title "A Computational Investigation of the Nitrogen−Boron Interaction in <i>o</i>-(<i>N</i>,<i>N</i>-Dialkylaminomethyl)arylboronate Systems" @default.
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• W2076397607 doi "https://doi.org/10.1021/jp1087674" @default.
• W2076397607 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4219545" @default.
• W2076397607 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21050022" @default.
• W2076397607 hasPublicationYear "2010" @default.
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