The Correlation of Physical Properties of Organic Molecules with Computed Molecular Surface Areas

1999 ◽  
Vol 76 (5) ◽  
pp. 688 ◽  
Author(s):  
Robert C. Mebane ◽  
Shannon A. Schanley ◽  
Thomas R. Rybolt ◽  
Chrystal D. Bruce
Keyword(s):  
Physical Properties ◽  
Organic Molecules ◽  
Molecular Surface ◽  
Surface Areas

scholarly journals REJECTION THRESHOLDS OF THE BLOWFLY FOR A SERIES OF ALIPHATIC ALCOHOLS

1947 ◽  
Vol 30 (3) ◽  
pp. 247-253 ◽  
Author(s):  
V. G. Dethier ◽  
L. E. Chadwick
Keyword(s):  
Molecular Diffusion ◽  
Chemical Interaction ◽  
Physiological Activity ◽  
Distribution Coefficients ◽  
Aliphatic Alcohols ◽  
Molecular Surface ◽  
Phormia Regina ◽  
Vapor Pressures ◽  
Surface Areas ◽  
Oil Distribution

Series of concentrations of 15 aliphatic alcohols were presented in 0.1 M sucrose to the tarsi of antennectomized-labellectomized blowflies (Phormia regina Meigen). With the pri-n-alcohols the mean concentrations at rejection formed a Traube series. When the rejection thresholds for all the alcohols tested were compared with their boiling points, vapor pressures, molecular surface areas) molecular moments, water-cottonseed oil distribution coefficients, standard free energies, and activity coefficients, a very high degree of correlation was found in each case. It is concluded that the limiting process which was measured is concerned with the receptor cells rather than with some other element in the complex response. Stimulative power was evidently not dependent on osmotic pressure nor on rate of molecular diffusion in solution, and the correlation with vapor pressure was inverse. It is judged that surface energy relationships are concerned in stimulation, but the exact mechanism cannot be defined until more is known about the structure of the sensory surface and about the process of excitation. The physiological activity of the alcohols is related more closely to the ease with which they gain access to the cell than to their chemical interaction with cellular constituents.

ChemInform Abstract: Dynamic Molecular Surface Areas.

ChemInform ◽  
1990 ◽  
Vol 21 (3) ◽  
Author(s):  
K. B. LIPKOWITZ ◽  
B. BAKER ◽  
R. LARTER
Keyword(s):  
Molecular Surface ◽  
Surface Areas

scholarly journals Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Elizabeth Tinapple ◽  
Sam Farrar ◽  
Dean H. Johnston
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Physical Properties ◽  
Crystal Structures ◽  
Organic Molecules ◽  
Inorganic Salt ◽  
Carbonyl Oxygen ◽  
Bonding Analysis ◽  
Amide Carbonyl ◽  
Improve Stability

Ionic co-crystals are co-crystals between organic molecules and inorganic salt coformers. Co-crystals of pharmaceuticals are of interest to help control polymorph formation and potentially improve stability and other physical properties. We describe the preparation, crystal structures, and hydrogen bonding of five different 2:1 benzamide or toluamide/zinc(II) chloride co-crystal salts, namely, bis(benzamide-κO)dichloridozinc(II), [ZnCl2(C7H7NO)2], dichloridobis(2-methylbenzamide-κO)zinc(II), [ZnCl2(C8H9NO)2], dichloridobis(3-methylbenzamide-κO)zinc(II), [ZnCl2(C8H9NO)2], dichloridobis(4-methylbenzamide-κO)zinc(II), [ZnCl2(C8H9NO)2], and dichloridobis(4-hydroxybenzamide-κO)zinc(II), [ZnCl2(C7H7NO2)2]. All of the complexes contain hydrogen bonds between the amide N—H group and the amide carbonyl oxygen atoms or the chlorine atoms, forming extended networks.

scholarly journals Effects of chemical activating agents on physical properties of activated carbons – a commentary

2020 ◽  
Vol 15 (4) ◽  
pp. 863-876
Author(s):  
Fadina Amran ◽  
Muhammad Abbas Ahmad Zaini
Keyword(s):  
Physical Properties ◽  
Pore Size ◽  
Surface Area ◽  
Activated Carbons ◽  
Pollutant Removal ◽  
Operating Conditions ◽  
Surface Areas ◽  
Chemical Agents ◽  
Developed Surface ◽  
Surface Area Increase

Abstract Well-developed surface areas and porous structures that render high adsorption capacity are necessary for pollutant removal from wastewater by activated carbons. Activated carbons from natural resources, and agricultural and industrial waste materials are produced using chemical agents, including KOH, H3PO4, K2CO3, ZnCl2 and NaOH. This study is intended to highlight the effects of those agents on the physical properties of the activated carbons. The operating conditions, i.e., temperature, time and ratio, show an interplay towards the physical properties at varying degree. The yield, pore size, mesoporosity and surface area of activated carbons derived using different chemical agents correlate well with the impregnation ratio. Generally, the pore size, mesoporosity and surface area increase, while the yield decreases with increasing ratio (over a given range). Higher ratio and temperature are recommended for KOH, K2CO3 and NaOH activation, to endow activated carbons with greater surface area.

Thermodynamically effective molecular surfaces for more efficient study of condensed-phase thermodynamics

2021 ◽  
Author(s):  
Amin Alibakhshi ◽  
bernd hartke
Keyword(s):  
Condensed Phase ◽  
Ad Hoc ◽  
Molecular Surface ◽  
Molecular Surfaces ◽  
Surface Areas ◽  
Wide Range ◽  
Different Types ◽  
Accessible Surface ◽  
Solvent Accessible Surface ◽  
Scientific Fields

Abstract Evaluation of molecular surfaces plays the key role in a wide range of cutting-edge scientific fields and technologies, due to the well-characterized dependency between molecular surfaces and condensed phase thermodynamics. Numerous methods to evaluate molecular surfaces such as van-der-Waals and solvent accessible surface areas and various parameterizations for each one, have been proposed in the literature and typically yield quite diverse estimations of molecular surfaces. Despite this diversity, numerous successful applications have been reported for each one, which has become possible via ad-hoc modifications and parametrizations employed to accommodate inappropriately defined molecular surfaces. The main aim of the present study is to propose “thermodynamically effective” molecular surface which unlike the conventionally accepted molecular surfaces, can be defined only uniquely, can be measured experimentally for each molecule directly and straightforwardly, is defined based on a well-characterized theoretically described dependency between molecular surfaces and solution thermodynamics, and is highly accurate in evaluating various thermodynamics quantities in solution for a wide temperature range and different types of molecules, without requiring any ad-hoc modification.

Sign in / Sign up

Export Citation Format

Share Document