Calculation of the van der Waals volumes of organic molecules

1992 ◽  
Vol 41 (4) ◽  
pp. 720-727 ◽  
Author(s):  
V. S. Kuz'min ◽  
S. B. Katser
Keyword(s):  
Organic Molecules ◽  
Van Der Waals

Packing of Planar Organic Molecules: Interplay of van der Waals and Electrostatic Interaction

2008 ◽  
Vol 8 (8) ◽  
pp. 3053-3057 ◽  
Author(s):  
Daniel Käfer ◽  
Mira El Helou ◽  
Christian Gemel ◽  
Gregor Witte
Keyword(s):  
Electrostatic Interaction ◽  
Organic Molecules ◽  
Van Der Waals

scholarly journals The growth and assembly of organic molecules and inorganic 2D materials on graphene for van der Waals heterostructures

Carbon ◽  
2018 ◽  
Vol 131 ◽  
pp. 246-257 ◽  
Author(s):  
Akinola D. Oyedele ◽  
Christopher M. Rouleau ◽  
David B. Geohegan ◽  
Kai Xiao
Keyword(s):  
Organic Molecules ◽  
2D Materials ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures

Van der Waals Coupled Organic Molecules with Monolayer MoS2 for Fast Response Photodetectors with Gate-Tunable Responsivity

ACS Nano ◽  
2018 ◽  
Vol 12 (4) ◽  
pp. 4062-4073 ◽  
Author(s):  
Yu Huang ◽  
Fuwei Zhuge ◽  
Junxian Hou ◽  
Liang Lv ◽  
Peng Luo ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Van Der Waals ◽  
Fast Response ◽  
Monolayer Mos2

Relation between van der Waals and Partial Molal Volumes of Organic Molecules in Water

1975 ◽  
Vol 53 (19) ◽  
pp. 2965-2970 ◽  
Author(s):  
John T. Edward ◽  
Patrick G. Farrell
Keyword(s):  
Organic Molecules ◽  
Van Der Waals ◽  
Polar Compounds ◽  
Total Surface Area ◽  
Polar Group ◽  
Partial Molal Volumes ◽  
Aliphatic Carbon ◽  
Urea Group ◽  
Molal Volumes ◽  
Nonpolar Organic

The partial molal volumes [Formula: see text] of nonpolar organic molecules (i.e. those having more than three aliphatic carbon atoms per polar hydroxyl, ether, amine, amide, or urea group) in water at 25 °C are given by their van der Waals volumes υw plus the additional empty volume provided by an enclosing shell 0.53 Å thick. An equation relates [Formula: see text] to υw More polar compounds (i.e. those having fewer than two or three aliphatic carbon atoms per polar group) have [Formula: see text] smaller than calculated by the equation; the shrinkage in [Formula: see text] from that computed is linearly related to the fraction of the total surface area of the molecule occupied by the polar group.

scholarly journals Molecular Growth upon Ionization of Van Der Waals Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules

2020 ◽  
Author(s):  
Tamar Stein ◽  
Partha P. Bera ◽  
Timothy J. Lee ◽  
Martin Head-Gordon
Keyword(s):  
Interstellar Medium ◽  
Density Functional ◽  
Organic Molecules ◽  
Chemical Reactivity ◽  
Van Der Waals ◽  
Ab Initio Molecular Dynamics ◽  
Covalent Bonds ◽  
Van Der Waals Clusters ◽  
Prebiotic Molecule ◽  
Mixed Clusters

The growth mechanisms of organic molecules in an ionizing environment such as the interstellar medium are not completely understood. Here we examine by means of ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) computations the possibility of bond formation and molecular growth upon ionization of Van der Waals clusters of pure HCN clusters, and mixed clusters of HCN and HCCH, both of which are widespread in the interstellar medium. Ionization of van der Waals clusters can potentially lead to growth in low temperature and low-density environments. Our results show, that upon ionization of the pure HCN clusters, strongly bound stable structures are formed that contain NH bonds, and growth beyond pairwise HCN molecules is seen only in a small percentage of cases. In contrast, mixed clusters, where HCCH is preferentially ionized over HCN, can grow up to 3 or 4 units long with new carbon-carbon and carbon-nitrogen covalent bonds. Moreover, cyclic molecules formed, such as the radical cation of pyridine, which is a prebiotic molecule. The results presented here are significant as they provide a feasible pathway for molecular growth of small organic molecules containing both carbon and nitrogen in cold and relatively denser environments such as in dense molecular clouds but closer to the photo-dissociation regions, and protoplanetary disks. In the mechanism we propose, first, a neutral van der Waals cluster is formed. Once the cluster is formed it can undergo photoionization which leads to chemical reactivity without any reaction barrier.

scholarly journals Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

2017 ◽  
Vol 13 (3) ◽  
pp. 1328-1340 ◽  
Author(s):  
František Karlický ◽  
Eva Otyepková ◽  
Rabindranath Lo ◽  
Michal Pitoňák ◽  
Petr Jurečka ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Van Der Waals ◽  
Adsorption Of Organic Molecules ◽  
Van Der Waals Materials
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