Microhydration of phenylboronic acid and its hydration free energy

Initial configurations of PBA-W <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mmultiscripts><mml:mrow></mml:mrow> <mml:mi>n</mml:mi> <mml:mrow></mml:mrow></mml:mmultiscripts> </mml:math> have been generated using classical molecular dynamics and subsequently optimized using the level of theory, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>ω</mml:mi></mml:math> B97X-D/def2-TZVP. Optimizations, frequency calculations, and NBO analysis are performed using the Gaussian 16 suite of programs. On the most stable configurations, we have performed the quantum theory of atoms in molecules (QTAIM) analysis to get insights into the hydrogen bond network of PBA-W <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mmultiscripts><mml:mrow></mml:mrow> <mml:mi>n</mml:mi> <mml:mrow></mml:mrow></mml:mmultiscripts> </mml:math> . QTAIM is performed using AIMAll software. Thermodynamic properties as a function of temperature are evaluated using a homemade FORTRAN code-named TEMPO.