Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine–Cyclodextrin Complexes. The Theoretical and Conductometric Study

Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine–Cyclodextrin Complexes. The Theoretical and Conductometric Study

In this study, the influence of various implicit solvent models on the structural and thermodynamic properties of dacarbazine complexes with three cyclodextrins—α-CD, HP-β-CD, and HE-β-CD—was evaluated. The models considered were the polarizable continuum model (PCM), the conductor-like polarizable...

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Bibliographic Details
Main Authors: Zdzisław Kinart, Marta Hoelm, Martyna Imińska
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Molecules
Subjects:
cyclodextrins
drug delivery
enthalpy
Gibbs free energy of solvation
DFT calculations
solvent models
Online Access:https://www.mdpi.com/1420-3049/30/11/2309
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