Journal ArticleDOI
Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran-Formaldehyde Complex.
Xiaolong Li,Lorenzo Spada,Silvia Alessandrini,Yang Zheng,Kevin G. Lengsfeld,Jens-Uwe Grabow,Gang Feng,Cristina Puzzarini,Vincenzo Barone +8 more
TLDR
The 1:1 benzofuran-formaldehyde complex has been chosen as model system for analyzing π→π* interactions in supramolecular organizations involving heteroaromatic rings and carbonyl groups.Abstract:
The 1:1 benzofuran-formaldehyde complex has been chosen as model system for analyzing π→π* interactions in supramolecular organizations involving heteroaromatic rings and carbonyl groups. A joint "rotational spectroscopy-quantum chemistry" strategy unveiled the dominant role of π→π* interactions in tuning the intermolecular interactions of such adduct. The exploration of the intermolecular potential energy surface led to the identification of 14 low-energy minima, with 4 stacked isomers being more stable than those linked by hydrogen bond or lone-pair→π interactions. All energy minima are separated by loose transition states, thus suggesting an effective relaxation to the global minimum under the experimental conditions. This expectation has been confirmed by the experimental detection of only one species, which was unambiguously assigned owing to the computation of accurate spectroscopic parameters and the characterization of 11 isotopologues. The large number of isotopic species opened the way to the determination of the first semi-experimental equilibrium structure for a molecular complex of such a dimension.read more
Citations
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Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
TL;DR: In this paper , a model based on density functional theory is proposed to predict rotational constants with an accuracy of 0.3% or better, which can be used to characterize larger flexible building blocks.
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A novel aluminum-based metal-organic framework with uniform micropores for trace BTEX adsorption.
TL;DR: ZJU-620(Al) as mentioned in this paper is a one-dimensional rod-shaped AlO6-clusters with formate ligands and 4,4',4''-(2,4,6-trimethylbenzene-1,3,5-triyl) tribenzoic ligands.
Journal ArticleDOI
A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes
TL;DR: In this paper , the DLPNO-based focal point method is devised with the aim of obtaining CBS-extrapolated values that are very close to their canonical CCSD(T)/CBS counterparts, and thus may serve for routinely checking a performance of less expensive computational methods, for example, those based on the density functional theory (DFT).
Journal ArticleDOI
Achieving Rewritable Fluorescent Patterning on Dye-Doped Polymers Using Programmable Laser Direct Writing
TL;DR: In this paper , the programmable rewritable laser fluorescent patterning on polymers was realized by doping dyes and CO2 laser direct writing (LDW) for the first time.
Journal ArticleDOI
A Novel Aluminum‐Based Metal‐Organic Framework with Uniform Micropores for Trace BTEX Adsorption
TL;DR: ZJU-620(Al) as mentioned in this paper is a one-dimensional rod-shaped AlO6 MOF with a uniform micropore size of 8.37±0.73 Å and specific surface area of 1347 m2 g−1.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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UCSF Chimera--a visualization system for exploratory research and analysis.
Eric F. Pettersen,Thomas D. Goddard,Conrad C. Huang,Gregory S. Couch,Daniel M. Greenblatt,Elaine C. Meng,Thomas E. Ferrin +6 more
TL;DR: Two unusual extensions are presented: Multiscale, which adds the ability to visualize large‐scale molecular assemblies such as viral coats, and Collaboratory, which allows researchers to share a Chimera session interactively despite being at separate locales.
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The Protein Data Bank
Helen M. Berman,John D. Westbrook,Zukang Feng,Gary L. Gilliland,Talapady N. Bhat,Helge Weissig,Ilya N. Shindyalov,Philip E. Bourne +7 more
TL;DR: The goals of the PDB are described, the systems in place for data deposition and access, how to obtain further information and plans for the future development of the resource are described.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.