Concepedia

A study on mediating the crystallization behavior of PBT through intermolecular hydrogen-bonding

Zhiyuan Shen, Faliang Luo, Hongcun Bai, Pengfei Si, Xiaomei Lei, Ding Shengfang, Lijie Ji

RSC Advances · 2016 · 35 citations · 36 references

DOI

Concepts

Abstract

The intermolecular hydrogen-bonding formed between PBT and TDP can efficiently mediate the crystallization behavior of PBT.

References

36

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

, , +17

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Martin Walker, Andrew J. A. Harvey, Ananya Sen et al. · The Journal of Physical Chemistry A · 2013 · 842 citations

, , +16

<i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals

H. Bernhard Schlegel, John M. Millam, Srinivasan S. Iyengar et al. · The Journal of Chemical Physics · 2001 · 609 citations · Full text

, , +17

<i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

H. Bernhard Schlegel, Srinivasan S. Iyengar, Xiaosong Li et al. · The Journal of Chemical Physics · 2002 · 512 citations

, , +17

<i>Ab initio</i> molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

Srinivasan S. Iyengar, H. Bernhard Schlegel, John M. Millam et al. · The Journal of Chemical Physics · 2001 · 436 citations

, , +16