TY - JOUR

T1 - Understanding structural flexibility of the paddle-wheel Zn-SBU motif in MOFs

T2 - Influence of pillar ligands

AU - Ryzhikov, Maxim R.

AU - Kozlova, Svetlana G.

PY - 2019/6/5

Y1 - 2019/6/5

N2 - Structural parameters and energies of secondary building units (SBUs) in Zn2(C8H4O4)2·C6H12N2 have been examined with DFT and CCSD(T) methods. The SBU structure exhibits flexibility due to close energies of formation of its D4h, D4, and D2d forms. The potential energy surfaces (PESs) calculated for these systems testify that the presence of pillar ligands with negatively charged nitrogens (NCH or DABCO) can lead to almost barrier-free transitions between structural SBU forms. The mobility regions of the SBU motif have been determined.

AB - Structural parameters and energies of secondary building units (SBUs) in Zn2(C8H4O4)2·C6H12N2 have been examined with DFT and CCSD(T) methods. The SBU structure exhibits flexibility due to close energies of formation of its D4h, D4, and D2d forms. The potential energy surfaces (PESs) calculated for these systems testify that the presence of pillar ligands with negatively charged nitrogens (NCH or DABCO) can lead to almost barrier-free transitions between structural SBU forms. The mobility regions of the SBU motif have been determined.

KW - METAL-ORGANIC FRAMEWORK

KW - BASIS-SETS

KW - ELECTRON LOCALIZATION

KW - MOLECULES

KW - NI

KW - CO

KW - CU

UR - http://www.scopus.com/inward/record.url?scp=85067063992&partnerID=8YFLogxK

U2 - 10.1039/c9cp02483b

DO - 10.1039/c9cp02483b

M3 - Article

C2 - 31134236

AN - SCOPUS:85067063992

VL - 21

SP - 11977

EP - 11982

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 22

ER -