Pseudorotation of cyclopentane and its deuterated derivatives

Bauman, L.E.; Laane, Jaan

doi:10.1021/j100316a011

Cited by 57 publications

(39 citation statements)

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“…In the equilibrium state, twisted and bent forms of the cyclopentane molecule alternate almost freely [44][45][46] so that the potential barriers during pseudorotation do not exceed 0.06-0.03 kcal/mol [44,45]. According to the experimental data, the average of amplitude q e characterizing the puckering of the cyclopentane molecule in the equilibrium state is 0.47±0.025 Å [47] or 0.458 Å [48]. Note that the transition from the equilibrium state the planar five-membered ring (q f = 0 Å) requires 5.21±0.14 kcal/mol [47] or 5.16 kcal/mol [48].…”

Section: Simulation Methodsmentioning

confidence: 95%

Parametrization of the Torsion Potential in All-Atom Models of Hydrocarbon Molecules Using a Simplified Expression for the Deformation Energy of Valence Bonds and Angles

Теплухин

2021

J Struct Chem

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We present a system of parameters to construct torsion potentials in all-atom models of hydrocarbons with a simplified expression for the deformation energy of valence bonds and angles. Structural and energy characteristics of molecules of various hydrocarbons in the gas phase (one molecule in a vacuum) and in the liquid phase under atmospheric pressure and room temperature are studied by the Monte Carlo simulation. The data obtained with this approach completely agree with those obtained by other authors experimentally or using quantum chemical calculations.

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Section: Simulation Methodsmentioning

confidence: 95%

Parametrization of the Torsion Potential in All-Atom Models of Hydrocarbon Molecules Using a Simplified Expression for the Deformation Energy of Valence Bonds and Angles

Теплухин

2021

J Struct Chem

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“…This $ompares well with the experimental value of 0.48 A from Raman spectroscopic studies. 22 The value rFported from the MM3 simulation was 0.5 k 0.03 A. '…”

Section: Conformational Interconversion Via Pseudorotationmentioning

confidence: 98%

Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics

Cornell

Sun

et al. 1996

J. Comput. Chem.

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“…This is the starting point for the construction of a nuclear Hamiltonian Ĥ employed to describe nuclear motions in terms of a reduced coordinate space. 37 − 39 This is an approximated approach: in general, a molecular system is subject to many nuclear motions which cannot be described with a reduced set of one or two curvilinear nuclear coordinates. However, the coupling is often negligible, and a separation between LAMs and SAMs can be introduced.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Interplay of Rotational and Pseudorotational Motions in Flexible Cyclic Molecules

Paoloni

Maris

2021

J. Phys. Chem. A

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Solutions to the time-independent nuclear Schrödinger equation associated with the pseudorotational motion of three flexible cyclic molecules are presented and discussed. Structural relaxations related to the pseudorotational motion are described as functions of a pseudorotation angle ϕ which is formulated according to the definition of ring-puckering coordinates originally proposed by Cremer and Pople ( J. Am. Chem. Soc. 1975 97 1354 1358 ). In order to take into account the interplay between pseudorotational and rotational motions, the rovibrational Hamiltonian matrices are formulated for the rotational quantum numbers J = 0 and J = 1. The rovibrational Hamiltonian matrices are constructed and diagonalized using a Python program developed by the authors. Suitable algorithms for (i) the construction of one-dimensional cuts of potential energy surfaces along the pseudorotation angle ϕ and (ii) the assignment of the vibrorotational wave functions (which are needed for the automatic calculation of rotational transition energies J = 0 → J = 1) are described and discussed.

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Pseudorotation of cyclopentane and its deuterated derivatives

Cited by 57 publications

References 0 publications

Parametrization of the Torsion Potential in All-Atom Models of Hydrocarbon Molecules Using a Simplified Expression for the Deformation Energy of Valence Bonds and Angles

Parametrization of the Torsion Potential in All-Atom Models of Hydrocarbon Molecules Using a Simplified Expression for the Deformation Energy of Valence Bonds and Angles

Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics

Interplay of Rotational and Pseudorotational Motions in Flexible Cyclic Molecules

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