Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory.
Based on the molecular face (MF) theory, the molecular face surface area (MFSA) and molecular face volume (MFV) are defined. For a variety of organic molecules and several inorganic molecules, the MFSA and MFV have been studied and calculated in terms of an algorithm of our own via the Matlab package. The MFV shows a very good linear relationship with the experimentally measured critical molar volume. It is also found that the MFSA and MFV have significant linear correlations with those of the commonly used hard-sphere model and the electron density isosurface.
Gong
Li-Dong
LD
School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, People's Republic of China.
Yang
Zhong-Zhi
ZZ
D000465:Algorithms; D004583:Electrons; D008697:Methane / Q000737:chemistry; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D012044:Regression Analysis; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D014835:Volatilization; D014867:Water / Q000737:chemistry
D009930:Organic Chemicals; D012997:Solvents; D014867:Water; D008697:Methane