Directional hydrogen bonding in the MM3 force field: II

Lii, Jenn‐Huei; Allinger, Norman L.

doi:10.1002/(sici)1096-987x(19980715)19:9<1001::aid-jcc2>3.0.co;2-u

Cited by 123 publications

(104 citation statements)

References 24 publications

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“…There are various molecular mechanics packages with specific force fields, such as the MM3-MM4 force field, 91,92 Dreiding, 93 PCFF, 94,95 Amber, 96,97 and CHARMM. 98 In the MM3-MM4…”

Section: Hydrogen Bondingmentioning

confidence: 99%

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

et al. 2017

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This review aims at giving the readers the basic concepts needed to understand two-dimensional bimolecular organizations at the vacuum–solid interface. The first part describes and analyzes molecules–molecules and molecules–substrates interactions. The current limitations and needs in the understanding of these forces are also detailed. Then, a critical analysis of the past and recent advances in the field is presented by discussing most of the key papers describing bicomponents self-assembly on solid surface in an ultrahigh vacuum environment. These sections are organized by considering decreasing molecule–molecule interaction strengths (i.e. starting from strong directional multiple H bonds up to weaker nondirectional bonds taking into account the increasing fundamental role played by the surface). Finally, we conclude with some research directions (predicting self-assembly, multi-components systems, and nonmetallic surfaces) and potential applications (porous networks and organic surfaces).

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“…There are various molecular mechanics packages with specific force fields, such as the MM3-MM4 force field, 91,92 Dreiding, 93 PCFF, 94,95 Amber, 96,97 and CHARMM. 98 In the MM3-MM4…”

Section: Hydrogen Bondingmentioning

confidence: 99%

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

et al. 2017

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“…Three force fields were used in this study to simulate the polymer molecule deformation and compute the corresponding mechanical properties; the AMBER 18,[24][25][26][27] (without electrostatic interactions), OPLS-AA, 28,29 and MM3 15,[30][31][32][33][34][35][36] force fields. Each of the force fields has a unique functional form and set of force constants.…”

Section: Force Fieldsmentioning

confidence: 99%

Prediction of Mechanical Properties of Polymers with Various Force Fields

Odegard

Clancy

Gates

2005

46th AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference

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The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3.

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“…The geometries of 1-4 and 6 were optimized with the molecular mechanics 3 (MM3) method (41) by using the stochastic searching procedure (42,43), designed to find all lowenergy conformers, and a computer program provided by Martin Saunders (Yale University, New Haven, CT). The geometry of 5 was obtained by MM3 optimization using the SPARTAN program (44).…”

Section: Experimental Procedures and Calculationsmentioning

confidence: 99%

Magnetic circular dichroism of peralkylated tetrasilane conformers

Fogarty

Imhof

Michl

2004

Proc. Natl. Acad. Sci. U.S.A.

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Magnetic circular dichroism (MCD) of five peralkylated tetrasilanes (1-5) conformationally constrained to angles ranging from nearly 0°to 180°and of the open chain tetrasilane Si4Me10 (6) shows a clear conformational dependence and permits the detection of previously hidden transitions. In the tetrasilane CH2Si4Me8 (1), with the smallest dihedral angle, comparison of MCD with absorption spectra reveals four low-energy electronic transitions. In the tetrasilanes 2-4, three distinct transitions are apparent. In tetrasilanes 5 and 6, MCD reveals the very weak transition that has been predicted to be buried under the first intense peak and to which the anomalous thermochromism of 6 and other short-chain oligosilanes has been attributed. Linear oligosilanes and polysilanes, Si n R 2nϩ2 (R ϭ alkyl), are fully saturated hydrocarbon analogs with very unusual optical properties and have been of potential practical interest, for instance, as nonlinear optical materials, photoresists, and charge conductors (1, 2).They are of considerable theoretical interest as well. Their most striking property is long-wavelength absorption and luminescence. For long peralkylated polysilane chains, the first absorption peak is in the near-UV range, between 330 and 380 nm (3), and the emission peak is at somewhat longer wavelengths (4). Emission from shorter oligosilane chains often peaks at the edge of the visible (5), and occasionally at wavelengths as long as 500 nm (6). The conformational behavior of these flexible chains is extraordinarily rich (7,8). Six potential energy minima are generally available for torsion about each internal Si-Si bond, many conformers tend to have comparable energies, and barriers to their interconversion are low. In permethylated oligosilanes, the calculated preferred absolute values of backbone dihedral angles are Ϸ55°(gauche), Ϸ90°(ortho), and Ϸ165°(transoid) (9 -12). In oligosilanes with longer alkyl substituents, other angles (deviant and cisoid) can occur as well (13,14).The electronic absorption and emission spectra of these compounds are very sensitive to chain conformation, as manifested in the thermochromism (15, 16), piezochromism (17), solvatochromism (18), and related properties (19, 20) of polysilanes. They therefore represent an especially suitable vehicle for the study of the incompletely understood but clearly important phenomenon of -electron delocalization and particularly of its structural and conformational dependence. This dependence is important for many properties such as charge and energy transfer and substituent effect and spin-density propagation across saturated systems. Detailed analysis and assignment of electronic transitions of oligosilanes as a function of conformation are therefore important, but they are difficult. The absorption bands are broad and closely spaced, making the detection of weakly allowed transitions difficult. Essentially nothing is known about the triplet states of these molecules; they do not contribute significantly to ordinary absorption spectra, and we ...

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Directional hydrogen bonding in the MM3 force field: II

Cited by 123 publications

References 24 publications

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

Prediction of Mechanical Properties of Polymers with Various Force Fields

Magnetic circular dichroism of peralkylated tetrasilane conformers

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