Theory and computation of nuclear magnetic resonance parameters
文献情報
Juha Vaara
The art of quantum chemical electronic structure calculation has over the last 15 years reached a point where systematic computational studies of magnetic response properties have become a routine procedure for molecular systems. One of their most prominent areas of application are the spectral parameters of nuclear magnetic resonance (NMR) spectroscopy, due to the immense importance of this experimental method in many scientific disciplines. This article attempts to give an overview on the theory and state-of-the-art of the practical computations in the field, in terms of the size of systems that can be treated, the accuracy that can be expected, and the various factors that would influence the agreement of even the most accurate imaginable electronic structure calculation with experiment. These factors include relativistic effects, thermal effects, as well as solvation/environmental influences, where my group has been active. The dependence of the NMR spectra on external magnetic and optical fields is also briefly touched on.
関連文献
Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory‡
Robert Bukowski, Betsy M. Rice
DOI: 10.1039/B709192C
Chlorine–benzene complexes—the reliability of density functionals for non-covalent radical complexes‡
A. K. Croft, H. M. Howard-Jones
DOI: 10.1039/B704966H
Fourth-order coherent Raman spectroscopy in a time domain: applications to buried interfaces
DOI: 10.1039/B704566M
Theory and computation of nuclear magnetic resonance parameters
Juha Vaara
DOI: 10.1039/B706135H
On the origin of the forward peak and backward oscillations in the F + H2(v = 0) → HF(v′ = 2) + H reaction
D. Sokolovski, S. Cavalli, V. Aquilanti
DOI: 10.1039/B709427B
Structures and energetics of 98 atom Pd–Pt nanoalloys: potential stability of the Leary tetrahedron for bimetallic nanoparticles
Lauro Oliver Paz-Borbón, Thomas V. Mortimer-Jones, Roy L. Johnston, Alvaro Posada-Amarillas, Giovanni Barcaro, Alessandro Fortunelli
DOI: 10.1039/B707136A
Oxygen-17 hyperfine structures in the pure rotational spectra of SrO, SnO, BaO, HfO and ThO
Christopher T. Dewberry, Kerry C. Etchison, Garry S. Grubbs II, Robert A. Powoski, Michal M. Serafin, Sean A. Peebles, Stephen A. Cooke
DOI: 10.1039/B712798G
Probing the evaporation of ternary ethanol–methanol–water droplets by cavity enhanced Raman scattering
Chris R. Howle, Chris J. Homer, Rebecca J. Hopkins, Jonathan P. Reid
DOI: 10.1039/B706211G
こちらもおすすめ
1-{3-[5-(エチルカルボンイル)-2,4-ジメチル-1H-ピロロール-3-基]プロパニル}ピペリジン-4-カルボン酸について、適用される法規ガイドラインは何ですか?
この化合物はCAS番号1142209-81-1であり、GHS分類では corrosive (腐食性物質) と classified (分類物質) として指定され...
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸とは何ですか?
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸は、CAS番号656-46-2の化合物で、化学式はC8H4F2O4です。この化合物は白色の結晶性粉...
8-氯-4-色原酮の代替品はありますか?
8-氯-4-色原酮(CAS番号: 49701-11-3)の代替品には、他の色原酮類似物や、構造が似ている化合物があります。例えば、8-メチル-4-色原酮や、他の...
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートとは何ですか?
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートは、CAS番号1233243-56-5を有する化合物です。これは有...
4-叔丁基-6-氯-嘧啶に適用される法規ガイドラインは何ですか?
4-叔丁基-6-氯-嘧啶はCAS番号3435-24-3で、GHS分類では毒性物質とみなし、GHSの危険性分類が適用されます。REACH規則では登録が必要で、Eu...
維库溴铵杂质Bはどのように合成されますか?
維库溴铵杂质Bは、アンドロステンデンから始まり、一連の合成反応、包括的な選択性と高い収率で合成されます。具体的には、ブロミド化、酸化、ジマーゼ反応、アミド化など...
2-(4-氟苄基)-吡咯烷の物理化学的性質は何ですか?
CAS番号350017-04-8の2-(4-氟苄基)-吡咯烷は、結晶性の白色粉末です。分子量は199.17 g/molで、水に溶けにくいです。化学反応では比較的...
3-喹啉甲醛(2-チロール-8-エチル)は安全ですか?
3-喹啉甲醛(2-チロール-8-エチル)は一定の毒性を持つため、取扱には注意が必要です。使用する際は適切な防護具を着用し、密閉容器で保管・搬送し、直接的な接触を...
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートはどのように保存すればよいですか?
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートは、室温(25℃)以下で保存し、直射日光を避け、乾燥した環境で保管することが推奨されます。ま...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)
