Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties

Капуста, Каріна; Voronkov, E. O.; Okovytyy, Sergiy I.; Korobov, Viktor I.; Leszczyński, Jerzy

doi:10.1134/s0036024418130174

Cited by 7 publications

(10 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To get the most accurate NMR parameters, both structure optimization and gauge‐including atomic orbital (GIAO) calculations were calculated with the same basis set. The results of calculations with recently available STO(1M)‐3G basis set were compared with those obtained using initial STO‐3G and medium‐size and large Pople‐type 6‐311++G** and 6‐311++G(3df,2pd) ones . In the subsequent text, these basis sets will be called small and medium.…”

Section: Methodsmentioning

confidence: 99%

“…Their high accuracy and efficiency in predicting NMR parameters were also tested on several smaller molecules . Just recently, these basis sets were remodeled and improved by Kapusta and coworkers . The currently available ones, called STO(1M)‐3G, have been improved and reported at the end of 2018 …”

Section: Introductionmentioning

confidence: 99%

“…Just recently, these basis sets were remodeled and improved by Kapusta and coworkers . The currently available ones, called STO(1M)‐3G, have been improved and reported at the end of 2018 …”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Performance of revised STO(1M)‐3G basis set for prediction of 5‐fluorocytosine chemical shifts

Kupka

Mnich

Broda

2019

Magnetic Reson in Chemistry

View full text Add to dashboard Cite

Nuclear shieldings and chemical shifts of 5-fluorocytosine (5FC) were predicted in the gas phase and DMSO solution modeled by polarizable continuum model using B3LYP density functional and revised STO(1M)-3G basis set. For comparison, eight arbitrary selected basis sets including STO-3G and medium-size Pople-type and larger dedicated Jensen-type ones were applied.The former basis sets were significantly smaller, but the calculated structural parameters, harmonic vibrational frequencies, were very accurate and close to those obtained with larger, polarization-consistent ones. The predicted 13 C and 1 H chemical shieldings of 5FC and cytosine, selected as parent molecule, were acceptable (root mean square for 13 C chemical shifts in DMSO of about 5 ppm and less) though less accurate than those calculated with large basis sets, dedicated for prediction of nuclear magnetic resonance parameters.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Performance of revised STO(1M)‐3G basis set for prediction of 5‐fluorocytosine chemical shifts

Kupka

Mnich

Broda

2019

Magnetic Reson in Chemistry

View full text Add to dashboard Cite

show abstract

“…Application software packages (Table 1) are often nominated among the most effective e-resources for teaching physical chemistry [7][8][9][10][11][12][13]. For example, the MathCAD Rro environment is actively used in the educational process of the Department of Physical and Inorganic Chemistry of Olesj Honchar Dnipropetrovsk National University (DNU) during the teaching of special courses "Fundamentals of electrochemical kinetics", "Solving research tasks in integrated software environments", etc.…”

Section: Introductionmentioning

confidence: 99%

“…[8]. HyperChem, MOPAC, GAMESS, Gaussian [6,12] The allocation of sufficient time for practical work in a classroom equipped with computer equipment, as well as for independent work of students is essential for mastering the software packages listed above. Dialogical forms of training, a considerable amount of time to perform tasks in a computer class, a step-by-step study of the functionality of programs, and a gradual elevation of the complexity of tasks create conditions that reduce the severity of the issue of harmonizing the styles of student learning with teaching methods.…”

Section: Introductionmentioning

confidence: 99%

Effectiveness of E-Learning Resources in Physical Chemistry Teaching

Derkach

2018

ITLT

View full text Add to dashboard Cite

Implementation of electronic learning resources into the teaching of chemical disciplines in higher school does not always lead to an improvement in students' mastery of the material. Therefore, the optimal choice of effective electronic resources for the teaching of basic chemical disciplines is an urgent task. The purpose of the work was to identify the resources that are relevant to the teaching of physical chemistry from the point of view of both teachers and students. Specific questionnaires were developed to achieve the goal, and a survey of pedagogical process participants (students and faculty members) was conducted, followed by statistical processing of the survey results. The expediency of usage of 41 e-resources was investigated, and 21 resources were identified as suitable for the study of a university course in physical chemistry. Among them, eight e-resources were found to be important for teaching most topics of the discipline, and so are attributed to universal resources. Another thirteen resources are important for teaching some topics and ineffective for others (specific resources). At the same time, only five universal and eight specific resources are currently used in the practice of the Faculty of Chemistry of Olesj Honchar Dnipropetrovsk National University. Some discrepancies have been identified between teachers and students concerning resource preferences that create the preconditions for the loss of effectiveness of the use of such resources. Since the use of some electronic resources is sensitive to learning styles, existing styles for faculties and students were analysed. The main differences consist in the explicit preferences of the faculty for reflective and global styles, while students are characterised by predominantly active and sequential learning styles. The results obtained regarding the effectiveness of e-resource usage are discussed from the viewpoint of preferences in learning styles characteristic of students and teachers of natural sciences.

show abstract

Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study

et al. 2016

View full text Add to dashboard Cite

The reaction of 2-aryl-[1,2,4]triazolo[1,5-c]quinazolines with nucleophilic reagents (hydrazine hydrate, sodium hydroxide, sodium methoxide, hydrochloric acid) under acidic conditions leads to formation of compounds that tend to tautomerize. The products of the transformation are distinguished by the position (ortho-, meta-, para-) of the OCH group in the aryl moiety. To assign their structures we used the combined approach: experiment and theoretical modeling. The procedure included calculation of the relative stability for possible tautomers, simulation of UV/vis spectra for the most stable forms, and comparison of the resulting curves with the experimental spectral data taking into account the Boltzmann weighting. Through computations, we showed that the orientation of OCH substituent remarkably impacts on the tautomeric behavior of triazoles. In the case of ortho-OCH it is controlled by formation of the intramolecular hydrogen bond while for meta- and para- derivatives the degree of conjugation plays the decisive role. In order to balance the accuracy and cost of calculations we evaluated the performance of selected DFT methods and 6-31G*, 6-311++G**, and STO-3G basis sets. The last one is a physically justified basis set previously constructed in our group, and its combination with PBE1PBE approach is shown to be the best choice for UV/vis simulations in the frame of the current research.

show abstract

Reconstruction of STO-3G Family Basis Set for the Accurate Calculation of Magnetic Properties

Cited by 7 publications

References 33 publications

Performance of revised STO(1M)‐3G basis set for prediction of 5‐fluorocytosine chemical shifts

Performance of revised STO(1M)‐3G basis set for prediction of 5‐fluorocytosine chemical shifts

Effectiveness of E-Learning Resources in Physical Chemistry Teaching

Origin of Substituent Effect on Tautomeric Behavior of 1,2,4-Triazole Derivatives: Combined Spectroscopic and Theoretical Study

Contact Info

Product

Resources

About