Dipak Kumar Roy, Tobias Tröster, Felipe Fantuzzi, Rian D. Dewhurst, Carsten Lenczyk, Krzysztof Radacki, Conor Pranckevicius, Bernd Engels and Holger Braunschweig

Angewandte Chemie, 2021, 133, 3856
DOI: 10.1002/ange.202014557

Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)

Shusil Bhusal, Tunna Baruah, Yoh Yamamoto and Rajendra R. Zope

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25785

Rh(II)-catalyzed intermolecular carboamination of pyridines via double Csp2–H bond activations

Zhongfeng Luo, Jingxing Jiang, Lifang Zou, Xiaoyu Zhou, Junshan Liu, Zhuofeng Ke, Fengjuan Chen, Huanfeng Jiang and Wei Zeng

Sci. China Chem., 2024, 67, 374
DOI: 10.1007/s11426-023-1785-1

Computational investigation of fullerene-DNA interactions: Implications of fullerene’s size and functionalization on DNA structure and binding energetics

Konstantinos D. Papavasileiou, Aggelos Avramopoulos, Georgios Leonis and Manthos G. Papadopoulos

Journal of Molecular Graphics and Modelling, 2017, 74, 177
DOI: 10.1016/j.jmgm.2017.02.015

The Regioselectivity of Bingel–Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

Marc Garcia‐Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen and Miquel Solà

Angewandte Chemie, 2016, 128, 2420
DOI: 10.1002/ange.201509057

Isolation and Reactivity of an Antiaromatic s‐Block Metal Compound

Dipak Kumar Roy, Tobias Tröster, Felipe Fantuzzi, Rian D. Dewhurst, Carsten Lenczyk, Krzysztof Radacki, Conor Pranckevicius, Bernd Engels and Holger Braunschweig

Angew Chem Int Ed, 2021, 60, 3812
DOI: 10.1002/anie.202014557

Key Structural Motifs To Predict the Cage Topology in Endohedral Metallofullerenes

Yang Wang, Sergio Díaz-Tendero, Fernando Martín and Manuel Alcamí

J. Am. Chem. Soc., 2016, 138, 1551
DOI: 10.1021/jacs.5b10591

From Delocalization to Disruption: The Role of Aromaticity in N-Heterocyclic Carbenes’ Reactions with Diazoalkane and Diazoester

Himanshu Sharma, Israel Fernández and Kumar Vanka

J. Org. Chem., 2025, 90, 12409
DOI: 10.1021/acs.joc.5c01606

The role of aromaticity in the cyclization and polymerization of alkyne-substituted porphyrins on Au(111)

Nan Cao, Jonas Björk, Eduardo Corral-Rascon, Zhi Chen, Mario Ruben, Mathias O. Senge, Johannes V. Barth and Alexander Riss

Nat. Chem., 2023, 15, 1765
DOI: 10.1038/s41557-023-01327-6

Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà and Henrik Ottosson

J. Am. Chem. Soc., 2022, 144, 8560
DOI: 10.1021/jacs.1c13478

Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage

Pei Zhao, Xiang Zhao and Masahiro Ehara

Inorg. Chem., 2018, 57, 2961
DOI: 10.1021/acs.inorgchem.7b03114

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80(M = Sc, Y): A Rotating-Intermediate Mechanism

Tao Yang, Shigeru Nagase, Takeshi Akasaka, Josep M. Poblet, K. N. Houk, Masahiro Ehara and Xiang Zhao

J. Am. Chem. Soc., 2015, 137, 6820
DOI: 10.1021/jacs.5b01444

Highly delocalized endohedral metal in Gd@C2v(9)-C82 metallofullerenes co-crystallized with α-S8

Cheng Li, Xuejiao J. Gao, Huanli Yao, Huan Huang, Rongli Cui, Xihong Guo, Lele Zhang, Bing Liu, Binggang Xu, Weiqun Shi, Jinquan Dong, Lai Feng, Xingfa Gao and Baoyun Sun

Nano Res., 2018, 11, 2277
DOI: 10.1007/s12274-017-1849-z

Unexpected diverseness on electronic density and bonding behaviours for Sc2X@C2(63751)-C86 and Sc2X@C1(63755)-C86 (X = S and O)

Meng-Yang Li, Jin-Bo Cui, Yao-Xiao Zhao, Pei Zhao, Qiao-Zhi Li and Xiang Zhao

Chemical Physics Letters, 2018, 707, 93
DOI: 10.1016/j.cplett.2018.07.035

d‐AO spherical aromaticity in Ce6O8

Xiaohu Yu, Artem R. Oganov, Ivan A. Popov and Alexander I. Boldyrev

J Comput Chem, 2016, 37, 103
DOI: 10.1002/jcc.24049

Theoretical study on the stabilities, electronic structures, and reaction and formation mechanisms of fullerenes and endohedral metallofullerenes

Mengyang Li, Ruisheng Zhao, Jingshuang Dang and Xiang Zhao

Coordination Chemistry Reviews, 2022, 471, 214762
DOI: 10.1016/j.ccr.2022.214762

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Muñoz‐Castro and Miquel Solà

Chemistry A European J, 2021, 27, 802
DOI: 10.1002/chem.202004322

Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Miquel Solà

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1404

Capturing Unstable Metallofullerenes

Fupin Liu and Alexey A. Popov

Inorganics, 2024, 12, 48
DOI: 10.3390/inorganics12020048

(4 + 2) and (2 + 2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature

Juan Pablo Martínez, Fernando Langa, F. Matthias Bickelhaupt, Sílvia Osuna and Miquel Solà

J. Phys. Chem. C, 2016, 120, 1716
DOI: 10.1021/acs.jpcc.5b11499

Reaction Mechanism and Regioselectivity of the Bingel–Hirsch Addition of Dimethyl Bromomalonate to La@C2v‐C82

Juan Pablo Martínez, Marc Garcia‐Borràs, Sílvia Osuna, Jordi Poater, F. Matthias Bickelhaupt and Miquel Solà

Chemistry A European J, 2016, 22, 5953
DOI: 10.1002/chem.201504668

An Energetic Guide for Estimating Trifluoromethyl Cation Donor Abilities of Electrophilic Trifluoromethylating Reagents: Computations of X–CF3 Bond Heterolytic Dissociation Enthalpies

Man Li, Xiao-Song Xue, Jinping Guo, Ya Wang and Jin-Pei Cheng

J. Org. Chem., 2016, 81, 3119
DOI: 10.1021/acs.joc.5b02821

Exploring Reactivity and Regioselectivity of Dimerization of Paramagnetic Endohedral Metallofullerenes

Lihong Wang and Yang Wang

Inorg. Chem., 2020, 59, 10962
DOI: 10.1021/acs.inorgchem.0c01448

Experimental and computational physics of fullerenes and their nanocomposites: Synthesis, thermo-mechanical characteristics and nanomedicine applications

Esmaeal Ghavanloo, Hashem Rafii-Tabar, Ayesha Kausar, Georgios I. Giannopoulos and S. Ahmad Fazelzadeh

Physics Reports, 2023, 996, 1
DOI: 10.1016/j.physrep.2022.10.003

The structural evolution process and the electronic properties of armchair silicon nanotubes

Deng-Hui Liu, Yu-Chao Tang, Cheng-Peng Yao and Heng-Jiang Zhu

Superlattices and Microstructures, 2016, 92, 391
DOI: 10.1016/j.spmi.2016.01.011

Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracene

Simil Thomas, Jack Ly, Lei Zhang, Alejandro L. Briseno and Jean-Luc Bredas

Chem. Mater., 2016, 28, 8504
DOI: 10.1021/acs.chemmater.6b02552

Edge modification of PAHs: the effect of embedded heterocycles on the aromaticity pattern

Rózsa Szűcs, Pierre-Antoine Bouit, Muriel Hissler and László Nyulászi

Struct Chem, 2015, 26, 1351
DOI: 10.1007/s11224-015-0665-x

Endohedrally Doped Cage Clusters

Jijun Zhao, Qiuying Du, Si Zhou and Vijay Kumar

Chem. Rev., 2020, 120, 9021
DOI: 10.1021/acs.chemrev.9b00651

Sc2O@C2v(5)-C80: Dimetallic Oxide Cluster Inside a C80 Fullerene Cage

Qiangqiang Tang, Laura Abella, Yajuan Hao, Xiaohong Li, Yingbo Wan, Antonio Rodríguez-Fortea, Josep M. Poblet, Lai Feng and Ning Chen

Inorg. Chem., 2015, 54, 9845
DOI: 10.1021/acs.inorgchem.5b01613

Fused-Pentagon-Configuration-Dependent Electron Transfer of Monotitanium-Encapsulated Fullerenes

Jing-Shuang Dang, Wei-Wei Wang, Jia-Jia Zheng, Xiang Zhao and Shigeru Nagase

Inorg. Chem., 2017, 56, 6890
DOI: 10.1021/acs.inorgchem.7b00284

Induced Magnetic Field of Fullerenes: Role of σ- and π- Contributions to Spherical Aromatic, Nonaromatic, and Antiaromatic Character in C60q (q = +10, 0, −6, −12), and Related Alkali-Metal Decorated Building Blocks, Li12C60 and Na6C60

Nickolas D. Charistos and Alvaro Muñoz-Castro

J. Phys. Chem. C, 2018, 122, 9688
DOI: 10.1021/acs.jpcc.8b02419

Lewis Acid–Base Adducts of Sc2C2@C3v(8)-C82/N-Heterocyclic Carbene: Toward Isomerically Pure Metallofullerene Derivatives

Lipiao Bao, Muqing Chen, Wangqiang Shen, Le Yang, Peng Jin and Xing Lu

Inorg. Chem., 2017, 56, 14747
DOI: 10.1021/acs.inorgchem.7b02578

Exohedral functionalization of endohedral metallofullerenes: Interplay between inside and outside

Peng Jin, Ying Li, Saneliswa Magagula and Zhongfang Chen

Coordination Chemistry Reviews, 2019, 388, 406
DOI: 10.1016/j.ccr.2019.02.028

[K2(Bi@Pd12@Bi20)]4–: An Endohedral Inorganic Fullerene with Spherical Aromaticity

Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà and Zhong-Ming Sun

J. Am. Chem. Soc., 2024, 146, 14166
DOI: 10.1021/jacs.4c03024

Continuous group and electron-count rules in aromaticity

Pradeep Kumar

J Chem Sci, 2018, 130
DOI: 10.1007/s12039-017-1417-9

Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

Enrique E. Maroto, Jaime Mateos, Marc Garcia-Borràs, Sílvia Osuna, Salvatore Filippone, María Ángeles Herranz, Yasujiro Murata, Miquel Solà and Nazario Martín

J. Am. Chem. Soc., 2015, 137, 1190
DOI: 10.1021/ja5108854

The Regioselectivity of Bingel–Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

Marc Garcia‐Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen and Miquel Solà

Angew Chem Int Ed, 2016, 55, 2374
DOI: 10.1002/anie.201509057

Quantitative Assessment of Aromaticity and Antiaromaticity Utilizing Vibrational Spectroscopy

Dani Setiawan, Elfi Kraka and Dieter Cremer

J. Org. Chem., 2016, 81, 9669
DOI: 10.1021/acs.joc.6b01761

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations

Alvaro Muñoz-Castro and R. Bruce King

Inorg. Chem., 2017, 56, 15251
DOI: 10.1021/acs.inorgchem.7b02611

Transition-state aromaticity and its relationship with reactivity in pericyclic reactions

Israel Fernández

Beilstein J. Org. Chem., 2025, 21, 1613
DOI: 10.3762/bjoc.21.125

Mechanistic Insight into the Enhancement of Reactivity of in Comparison with Neutral and EMFs towards Different Fundamental Reactions: A DFT Approach

Tanay Debnath, Tamalika Ash, Jayanta K. Saha and Abhijit K. Das

ChemistrySelect, 2017, 2, 4039
DOI: 10.1002/slct.201700307

Fullerene-Functionalized Cellulosic Hydrogel Biosensor with Bacterial Turn-on Fluorescence Response Derived from Carboxymethyl Cellulose for Intelligent Food Packaging with DFT Calculations and Molecular Docking

Hebat-Allah S. Tohamy

Gels, 2025, 11, 329
DOI: 10.3390/gels11050329

Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36

Athul Santha Bhaskaran, Dani Romero del Blanco, Adrià Romero‐Rivera, Sílvia Osuna and Marcel Swart

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202401568

Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity

Jorge Gutiérrez-Flores, Alfredo Moreno, Francisco J. Vázquez, Citlalli Rios, Betzabeth Minutti, Guadalupe Morales, Aura Suarez, Estrella Ramos and Roberto Salcedo

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3778-5

Kinetic Stability of Non-IPR Fullerene Molecular Ions

Jun-ichi Aihara, Yuto Nakagami and Rika Sekine

J. Phys. Chem. A, 2015, 119, 6542
DOI: 10.1021/acs.jpca.5b03468

Why is Benzene Unique? Screening Magnetic Properties of C6H6 Isomers

Tomáš Janda and Cina Foroutan‐Nejad

ChemPhysChem, 2018, 19, 2357
DOI: 10.1002/cphc.201800364

Density Functional Theory Research of the Electronic Structure of Armchair Type Multi-Walled Silicon Nanotubes

登辉刘

MS, 2016, 06, 207
DOI: 10.12677/MS.2016.63026

Understanding the Reactivity of Fullerenes Through the Activation Strain Model

Israel Fernández

Eur J Org Chem, 2018, 2018, 1394
DOI: 10.1002/ejoc.201701626

Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C2v(2)-C78Cl6(C5Cl6)

Cong-li Gao, Laura Abella, Han-Rui Tian, Xin Zhang, Yuan-Yuan Zhong, Yuan-Zhi Tan, Xin-Zhou Wu, Antonio Rodríguez-Fortea, Josep M. Poblet, Su-Yuan Xie, Rong-Bin Huang and Lan-Sun Zheng

Carbon, 2018, 129, 286
DOI: 10.1016/j.carbon.2017.11.097

Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions

Cherumuttathu H. Suresh, Thevarmadam Louis Lincy, Neetha Mohan and Ramachandran Rakhi

J. Phys. Chem. A, 2015, 119, 6683
DOI: 10.1021/acs.jpca.5b01157

3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives

Jordi Poater, Clara Viñas, Miquel Solà and Francesc Teixidor

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-31267-7

Precision Chemistry of Metallofullerenes and Graphene: Recent Advances

Xueyi Chang, Muqing Chen and Tao Wei

ChemPlusChem, 2024, 89
DOI: 10.1002/cplu.202400105

An antiaromatic-walled nanospace

Masahiro Yamashina, Yuya Tanaka, Roy Lavendomme, Tanya K. Ronson, Michael Pittelkow and Jonathan R. Nitschke